Mercurial > repos > recetox > matchms_formatter

BEGIN IONS
SCANNUMBER=1161
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C4H10NO3PS
INCHIKEY=YASYVMFAVPKPKE-SECBINFHSA-N
INCHI=
SMILES=COP(=O)(N=C(O)C)SC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
NUM_PEAKS=16
COMPOUND_NAME=Acephate
RETENTION_TIME=1.232997
PRECURSOR_MZ=184.0194
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
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
END IONS

BEGIN IONS
SCANNUMBER=2257
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H11NO2
INCHIKEY=CVXBEEMKQHEXEN-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cccc2c1cccc2)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'}
NUM_PEAKS=1
COMPOUND_NAME=Carbaryl
RETENTION_TIME=5.259445
PRECURSOR_MZ=202.0863
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
145.06491 1326147.0
END IONS

BEGIN IONS
SCANNUMBER=1516
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C8H16NO5P
INCHIKEY=VEENJGZXVHKXNB-UHFFFAOYSA-N
INCHI=
SMILES=COP(=O)(OC(=CC(=O)N(C)C)C)OC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Dicrotophos
RETENTION_TIME=2.025499
PRECURSOR_MZ=238.0844
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
112.074 102027.0
112.07591 9070987.0
127.01563 3230337.0
193.02605 7897744.0
238.08437 2973124.0
END IONS

BEGIN IONS
SCANNUMBER=1865
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C5H12NO3PS2
INCHIKEY=MCWXGJITAZMZEV-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(CSP(=S)(OC)OC)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}
NUM_PEAKS=8
COMPOUND_NAME=Dimethoate
RETENTION_TIME=2.866696
PRECURSOR_MZ=230.0072
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
88.0219 548446.0
124.98233 183861.0
142.99275 722053.0
156.95422 80792.0
170.97 1426256.0
197.98123 240915.0
198.96501 5415933.0
230.00722 497851.0
END IONS

BEGIN IONS
SCANNUMBER=3852
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C21H22NO4Cl
INCHIKEY=QNBTYORWCCMPQP-UHFFFAOYSA-N
INCHI=
SMILES=COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}
NUM_PEAKS=22
COMPOUND_NAME=Dimethomorph
RETENTION_TIME=7.060486
PRECURSOR_MZ=388.1316
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
114.05532 468862.0
125.01571 886745.0
138.99484 4138370.0
155.0705 425164.0
165.05519 15513399.0
165.06543 350695.0
195.08057 386226.0
215.0262 490061.0
223.07544 702025.0
227.02576 230514.0
229.04225 216308.0
235.07555 241142.0
238.09914 1323577.0
242.04929 2449236.0
243.02142 891584.0
257.03726 578874.0
258.04443 3232295.0
266.0943 358273.0
270.04492 608851.0
273.06772 3866006.0
286.03912 483547.0
301.06311 4060551.0
END IONS

BEGIN IONS
SCANNUMBER=1009
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C2H8NO2PS
INCHIKEY=NNKVPIKMPCQWCG-ZCFIWIBFSA-N
INCHI=
SMILES=COP(=O)(SC)N
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Methamidophos
RETENTION_TIME=1.153307
PRECURSOR_MZ=142.0089
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
98.00042 37721.0
109.98272 71172.0
112.01607 2867923.0
127.99321 75837.0
END IONS

BEGIN IONS
SCANNUMBER=1924
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C7H13O6P
INCHIKEY=GEPDYQSQVLXLEU-UHFFFAOYSA-N
INCHI=
SMILES=COC(=O)C=C(OP(=O)(OC)OC)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Mevinphos
RETENTION_TIME=2.876307
PRECURSOR_MZ=225.0525
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
99.04416 295529.0
127.01563 1960973.0
193.02605 1150190.0
225.05209 101872.0
END IONS

BEGIN IONS
SCANNUMBER=1246
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C5H12NO4PS
INCHIKEY=PZXOQEXFMJCDPG-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(CSP(=O)(OC)OC)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Omethoate
RETENTION_TIME=1.33423
PRECURSOR_MZ=214.0303
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
104.01654 86844.0
124.98233 194375.0
127.01563 4696021.0
128.97701 47970.0
142.99275 4310988.0
END IONS

BEGIN IONS
SCANNUMBER=5447
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H20O6P2S3
INCHIKEY=WWJZWCUNLNYYAU-UHFFFAOYSA-N
INCHI=
SMILES=COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}
NUM_PEAKS=44
COMPOUND_NAME=Temephos
RETENTION_TIME=7.736881
PRECURSOR_MZ=466.9978
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
124.98233 218400.0
125.00596 124192.0
127.01563 590561.0
139.02167 79978.0
139.05467 105470.0
140.95975 428071.0
142.99275 7482486.0
154.99849 619650.0
157.00861 365474.0
171.02641 502869.0
172.03448 151150.0
183.02695 176056.0
184.03453 206568.0
187.02121 240339.0
199.02151 245544.0
200.02902 385101.0
201.03729 198527.0
211.03268 88063.0
215.01689 538632.0
217.03214 259530.0
218.98798 87371.0
219.02972 94609.0
230.99336 108101.0
232.03233 244260.0
233.00958 88058.0
247.02538 224924.0
248.03291 127038.0
261.98486 132283.0
262.99268 185876.0
264.00052 186556.0
278.98856 208891.0
293.00336 81563.0
293.99384 84250.0
294.96494 87413.0
296.99844 481380.0
298.0065 151600.0
311.01453 119733.0
313.01282 181581.0
327.99893 299098.0
341.00787 2218540.0
342.01566 293721.0
356.03104 227870.0
357.03922 75786.0
387.9765 125383.0
END IONS

BEGIN IONS
SCANNUMBER=1625
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C4H8O4Cl3P
INCHIKEY=NFACJZMKEDPNKN-VKHMYHEASA-N
INCHI=
SMILES=COP(=O)(C(C(Cl)(Cl)Cl)O)OC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Trichlorfon
RETENTION_TIME=2.242985
PRECURSOR_MZ=256.9308
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
93.01007 104589.0
97.00512 72293.0
112.99994 32292.0
127.01563 3150219.0
END IONS

BEGIN IONS
SCANNUMBER=2002
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C8H18NO4PS2
INCHIKEY=LESVOLZBIFDZGS-ZETCQYMHSA-N
INCHI=
SMILES=CN=C(C(SCCSP(=O)(OC)OC)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Vamidothion
RETENTION_TIME=2.914602
PRECURSOR_MZ=288.0491
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
118.03215 464396.0
146.06366 10321336.0
288.04907 1456244.0
END IONS

BEGIN IONS
SCANNUMBER=1209
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C7H14N2O4S
INCHIKEY=YRRKLBAKDXSTNC-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(ON=CC(S(=O)(=O)C)(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}
NUM_PEAKS=9
COMPOUND_NAME=Aldicarb sulfone
RETENTION_TIME=1.483623
PRECURSOR_MZ=223.075
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.06018 763151.0
106.03234 330646.0
120.04782 16624.0
148.03964 11931.0
148.04301 1170924.0
166.05334 738329.0
208.9567 12192.0
223.06381 99297.0
223.07454 90546.0
END IONS

BEGIN IONS
SCANNUMBER=4766
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C20H30N2O5S
INCHIKEY=FYZBOYWSHKHDMT-UHFFFAOYSA-N
INCHI=
SMILES=CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}
NUM_PEAKS=22
COMPOUND_NAME=Benfuracarb
RETENTION_TIME=7.163228
PRECURSOR_MZ=411.1956
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
90.03748 30498.0
102.00096 69259.0
109.02874 31641.0
111.08049 29319.0
112.07591 44046.0
115.05431 43630.0
116.07085 30236.0
125.00558 53990.0
133.0649 58728.0
137.05998 23811.0
143.04921 51685.0
144.05734 107852.0
149.04198 61180.0
153.0369 175741.0
158.11797 70456.0
161.06012 99721.0
162.0676 971826.0
167.01654 45521.0
167.05246 131346.0
171.0114 23364.0
177.03709 172641.0
195.04765 2265269.0
END IONS

BEGIN IONS
SCANNUMBER=1209
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C7H14N2O4S
INCHIKEY=CTJBHIROCMPUKL-HOITVRGQSA-N
INCHI=
SMILES=CN=C(ON=C(C(S(=O)(=O)C)C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}
NUM_PEAKS=9
COMPOUND_NAME=Butoxycarboxim
RETENTION_TIME=1.483623
PRECURSOR_MZ=223.075
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.06018 763151.0
106.03234 330646.0
120.04782 16624.0
148.03964 11931.0
148.04301 1170924.0
166.05334 738329.0
208.9567 12192.0
223.06381 99297.0
223.07454 90546.0
END IONS

BEGIN IONS
SCANNUMBER=4928
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H26N2O5S
INCHIKEY=HAWJXYBZNNRMNO-UHFFFAOYSA-N
INCHI=
SMILES=CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}
NUM_PEAKS=49
COMPOUND_NAME=Furathiocarb
RETENTION_TIME=7.19165
PRECURSOR_MZ=383.1642
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
87.02665 170322.0
90.03748 426298.0
91.05442 232061.0
95.04954 175219.0
97.01102 504855.0
105.0702 848188.0
107.04936 404555.0
107.08593 329012.0
109.02874 370826.0
109.0651 289619.0
111.0808 200502.0
115.05464 651489.0
116.06246 367386.0
117.07032 300497.0
118.07793 135317.0
121.06524 216247.0
122.03665 593314.0
123.04434 862460.0
125.00596 4842440.0
131.04935 572523.0
133.0649 1461373.0
134.01871 277355.0
134.07285 254631.0
135.08093 991426.0
137.05998 186090.0
139.02167 356706.0
139.05775 475631.0
143.04967 427124.0
144.05734 1163702.0
145.0649 273080.0
146.07314 822073.0
147.04451 460929.0
147.08089 234097.0
149.00584 154496.0
149.04247 1446405.0
149.06004 3536863.0
153.00082 192002.0
153.0374 1282857.0
161.06012 1492726.0
162.0676 9461931.0
163.07562 216378.0
164.08348 6924294.0
165.09103 228313.0
167.01654 354658.0
167.05304 10929155.0
171.0114 128914.0
177.03709 3978125.0
180.02414 213051.0
195.04765 11849349.0
END IONS

BEGIN IONS
SCANNUMBER=3333
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H11N3OS
INCHIKEY=RRVIAQKBTUQODI-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(N(c1nc2c(s1)cccc2)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}
NUM_PEAKS=8
COMPOUND_NAME=Methabenzthiazuron
RETENTION_TIME=6.711947
PRECURSOR_MZ=222.0702
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
92.0498 456372.0
109.01102 367319.0
123.01394 375280.0
124.02193 2568680.0
132.06825 123566.0
150.02492 9399192.0
163.03316 152108.0
165.04836 9598566.0
END IONS

BEGIN IONS
SCANNUMBER=1984
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H16N4OS
INCHIKEY=HBPDKDSFLXWOAE-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(N(c1nnc(s1)C(C)(C)C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}
NUM_PEAKS=9
COMPOUND_NAME=Tebuthiuron
RETENTION_TIME=4.241355
PRECURSOR_MZ=229.1121
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
88.0219 230604.0
89.01719 2030070.0
101.04233 435137.0
116.0279 20609154.0
141.04826 319289.0
142.04346 1851694.0
156.05936 1133851.0
157.06721 6762498.0
172.09081 12592908.0
END IONS

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

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

BEGIN IONS
SCANNUMBER=2724
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H15NO2S
INCHIKEY=YFBPRJGDJKVWAH-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cc(C)c(c(c1)C)SC)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Methiocarb
RETENTION_TIME=6.352629
PRECURSOR_MZ=226.0899
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
121.06488 799606.0
122.07284 96691.0
169.06853 4882474.0
226.08951 145633.0
END IONS

BEGIN IONS
SCANNUMBER=1753
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H15NO3
INCHIKEY=DUEPRVBVGDRKAG-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cccc2c1OC(C2)(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}
NUM_PEAKS=10
COMPOUND_NAME=Carbofuran
RETENTION_TIME=4.14677
PRECURSOR_MZ=222.1128
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05442 804154.0
95.04929 737907.0
105.03379 225770.0
105.04506 153330.0
111.04436 105844.0
119.04944 164758.0
119.0857 227890.0
123.04434 10121862.0
137.05997 448261.0
147.08089 104307.0
END IONS

BEGIN IONS
SCANNUMBER=4866
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H15N2O2Cl
INCHIKEY=IVUXTESCPZUGJC-UHFFFAOYSA-N
INCHI=
SMILES=Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}
NUM_PEAKS=34
COMPOUND_NAME=Chloroxuron
RETENTION_TIME=6.824893
PRECURSOR_MZ=291.09
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
94.04169 27706.0
98.99973 58512.0
106.06546 243512.0
118.06519 562204.0
119.07315 45536.0
120.081 78773.0
126.99488 83528.0
128.06239 310868.0
129.01042 87060.0
139.00583 288886.0
145.0649 99810.0
146.06033 24021.0
147.06796 35662.0
149.01559 36207.0
152.00261 21619.0
154.06534 101982.0
155.06065 198243.0
155.07309 108829.0
163.03091 1196885.0
163.08679 138657.0
164.09476 19883.0
168.05711 61850.0
173.50755 33783.0
175.03131 42262.0
182.05989 34322.0
183.06813 160230.0
190.04181 279261.0
191.02574 49125.0
211.06313 28451.0
218.03699 1977628.0
219.04449 20961.0
233.15379 75598.0
246.03224 40845.0
249.18484 96150.0
END IONS

BEGIN IONS
SCANNUMBER=2586
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H13N2OCl
INCHIKEY=JXCGFZXSOMJFOA-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1ccc(c(c1)Cl)C)N(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}
NUM_PEAKS=14
COMPOUND_NAME=Chlortoluron
RETENTION_TIME=5.193264
PRECURSOR_MZ=213.0795
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03883 57032.0
95.04929 125786.0
96.04461 17062.0
98.99973 31149.0
104.04956 355337.0
105.04477 72262.0
105.05748 49060.0
113.01541 282031.0
125.01533 380427.0
132.04463 44913.0
133.05254 86668.0
140.02612 1662428.0
153.02165 91587.0
168.02145 83345.0
END IONS

BEGIN IONS
SCANNUMBER=2273
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H22N2O
INCHIKEY=DQZCVNGCTZLGAQ-UHFFFAOYSA-N
INCHI=
SMILES=CN(C(=NC1CCCCCCC1)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Cycluron
RETENTION_TIME=5.00998
PRECURSOR_MZ=199.1809
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.07108 1303776.0
111.11694 18709.0
147.92079 14411.0
147.93768 15209.0
END IONS

BEGIN IONS
SCANNUMBER=3582
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H21NO4
INCHIKEY=LNJNFVJKDJYTEU-UHFFFAOYSA-N
INCHI=
SMILES=CCOc1cc(ccc1OCC)N=C(OC(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}
NUM_PEAKS=7
COMPOUND_NAME=Diethofencarb
RETENTION_TIME=6.124817
PRECURSOR_MZ=268.1547
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
152.07103 98482.0
180.06563 117586.0
180.10194 441784.0
198.0762 507187.0
208.09682 172166.0
226.10776 6612320.0
268.15411 115526.0
END IONS

BEGIN IONS
SCANNUMBER=5619
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H9N2O2ClF2
INCHIKEY=QQQYTWIFVNKMRW-UHFFFAOYSA-N
INCHI=
SMILES=O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Diflubenzuron
RETENTION_TIME=6.959446
PRECURSOR_MZ=311.0396
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
141.01498 340685.0
158.04167 9035608.0
311.03952 2283440.0
END IONS

BEGIN IONS
SCANNUMBER=3192
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H10N2OCl2
INCHIKEY=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}
NUM_PEAKS=8
COMPOUND_NAME=Diuron
RETENTION_TIME=5.711479
PRECURSOR_MZ=233.0248
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
123.99487 30141.0
125.00295 82231.0
132.96072 233186.0
151.03258 25890.0
152.99777 66942.0
159.97182 940217.0
172.96721 73012.0
187.96654 38425.0
END IONS

BEGIN IONS
SCANNUMBER=1320
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H13NO4
INCHIKEY=SDKQRNRRDYRQKY-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1ccccc1C1OCCO1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}
NUM_PEAKS=6
COMPOUND_NAME=Dioxacarb
RETENTION_TIME=2.808769
PRECURSOR_MZ=224.092
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
95.04929 26554.0
123.04434 805609.0
162.05486 264649.0
167.07042 1519113.0
208.95668 21966.0
224.12801 18664.0
END IONS

BEGIN IONS
SCANNUMBER=1667
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H13NO4
INCHIKEY=XEGGRYVFLWGFHI-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cccc2c1OC(O2)(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Bendiocarb
RETENTION_TIME=4.036841
PRECURSOR_MZ=224.092
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
109.02843 576717.0
167.07042 2075283.0
224.092 50305.0
224.12801 22894.0
END IONS

BEGIN IONS
SCANNUMBER=2735
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H17NO2
INCHIKEY=DIRFUJHNVNOBMY-VIFPVBQESA-N
INCHI=
SMILES=CCC(c1ccccc1OC(=NC)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Fenobucarb
RETENTION_TIME=5.279047
PRECURSOR_MZ=208.1339
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
95.04929 2304002.0
151.1118 339052.0
152.07103 1283617.0
208.13309 261671.0
208.15242 67196.0
END IONS

BEGIN IONS
SCANNUMBER=7794
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C21H11N2O3ClF6
INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}
NUM_PEAKS=9
COMPOUND_NAME=Flufenoxuron
RETENTION_TIME=7.258582
PRECURSOR_MZ=489.044
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
140.03102 198040.0
141.01498 8731300.0
141.02489 125031.0
158.04167 5469943.0
306.03055 226666.0
326.76685 460767.0
328.76389 301405.0
407.68225 401379.0
409.68002 103253.0
END IONS

BEGIN IONS
SCANNUMBER=1879
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H11N2OF3
INCHIKEY=RZILCCPWPBTYDO-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}
NUM_PEAKS=14
COMPOUND_NAME=Fluometuron
RETENTION_TIME=4.295248
PRECURSOR_MZ=233.0903
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
133.02617 72647.0
140.03056 412576.0
141.02579 30382.0
145.02599 1001995.0
148.03093 43335.0
160.03375 16242.0
160.037 1435798.0
163.0365 19807.0
168.02554 576288.0
173.03194 272722.0
173.50755 34131.0
178.04784 113811.0
188.03226 109696.0
192.06305 82452.0
END IONS

BEGIN IONS
SCANNUMBER=3521
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H10N3OCl
INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}
NUM_PEAKS=6
COMPOUND_NAME=Forchlorfenuron
RETENTION_TIME=6.068144
PRECURSOR_MZ=248.0593
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
93.04498 1144138.0
94.06544 222850.0
111.05567 15214406.0
129.02182 20609304.0
137.03458 1954463.0
155.00107 2962225.0
END IONS

BEGIN IONS
SCANNUMBER=1109
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H15NO4
INCHIKEY=RHSUJRQZTQNSLL-JTQLQIEISA-N
INCHI=
SMILES=CN=C(Oc1cccc2c1OC(C2O)(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}
NUM_PEAKS=7
COMPOUND_NAME=3-Hydroxycarbofuran
RETENTION_TIME=2.534817
PRECURSOR_MZ=238.1075
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
135.08051 61121.0
163.07562 1270756.0
181.08611 3459316.0
207.06541 67306.0
208.95668 38515.0
220.09669 446913.0
238.10802 398788.0
END IONS

BEGIN IONS
SCANNUMBER=7519
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C22H17N3O7ClF3
INCHIKEY=VBCVPMMZEGZULK-NRFANRHFSA-N
INCHI=
SMILES=COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}
NUM_PEAKS=38
COMPOUND_NAME=Indoxacarb
RETENTION_TIME=7.23968
PRECURSOR_MZ=528.0795
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
104.04956 303700.0
127.04175 99545.0
128.06201 117126.0
132.04463 290691.0
134.0237 264912.0
137.0152 94534.0
142.06526 75186.0
149.01559 214826.0
150.0106 1405054.0
155.06065 232073.0
160.05058 254333.0
162.01057 1521152.0
163.01862 86648.0
163.03091 132653.0
164.02652 208730.0
165.03412 90438.0
167.0258 357529.0
168.02145 1690027.0
174.99464 101678.0
177.01054 92638.0
177.03394 231314.0
179.02611 358184.0
180.02089 413839.0
182.03682 119810.0
189.02151 643960.0
190.00526 1446936.0
190.04744 486518.0
194.03688 93119.0
195.02061 551503.0
203.01863 7362278.0
204.00897 308332.0
207.02065 269934.0
208.01628 221573.0
215.04312 81774.0
217.01668 489943.0
218.04218 536326.0
219.03232 457473.0
223.01553 87858.0
END IONS

BEGIN IONS
SCANNUMBER=3798
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H28N2O3
INCHIKEY=NWUWYYSKZYIQAE-WMCAAGNKSA-N
INCHI=
SMILES=CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}
NUM_PEAKS=9
COMPOUND_NAME=Iprovalicarb
RETENTION_TIME=6.291288
PRECURSOR_MZ=321.218
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
116.07085 2061421.0
117.10262 213026.0
119.0857 8088768.0
144.06569 976637.0
158.11795 349762.0
161.09248 110448.0
186.11298 1809182.0
203.13902 3619220.0
321.21719 658523.0
END IONS

BEGIN IONS
SCANNUMBER=2221
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H18N2O
INCHIKEY=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
INCHI=
SMILES=O=C(N(C)C)Nc1ccc(cc1)C(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}
NUM_PEAKS=27
COMPOUND_NAME=Isoproturon
RETENTION_TIME=4.953308
PRECURSOR_MZ=207.1494
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05442 804905.0
92.04957 254047.0
93.0575 33128.0
93.07003 116103.0
94.06519 63492.0
95.04929 164116.0
103.05439 51947.0
104.0621 43995.0
105.04477 78368.0
105.06991 101627.0
106.06517 86652.0
107.08415 19657.0
107.08563 575392.0
108.08108 26529.0
109.0651 34575.0
115.05431 109513.0
117.06998 312366.0
118.06519 123299.0
119.0606 36796.0
119.07315 606574.0
120.04464 242145.0
132.08089 72884.0
134.0966 1730390.0
137.09615 58215.0
147.0919 129941.0
162.09142 42617.0
165.10242 74899.0
END IONS

BEGIN IONS
SCANNUMBER=3991
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H10N2O2Cl2
INCHIKEY=XKJMBINCVNINCA-UHFFFAOYSA-N
INCHI=
SMILES=CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}
NUM_PEAKS=17
COMPOUND_NAME=Linuron
RETENTION_TIME=6.428301
PRECURSOR_MZ=249.0202
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
123.99524 160993.0
125.00295 934482.0
126.01085 53171.0
127.0187 34132.0
132.96072 2098030.0
133.96875 42332.0
142.00574 58394.0
153.02165 907640.0
154.02942 31975.0
159.97182 1453641.0
160.97951 1564652.0
165.02161 76894.0
167.0009 34764.0
173.98759 32777.0
181.0168 457538.0
182.02429 570846.0
216.99352 182540.0
END IONS

BEGIN IONS
SCANNUMBER=2948
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H11N2O2Br
INCHIKEY=WLFDQEVORAMCIM-UHFFFAOYSA-N
INCHI=
SMILES=CON(C(=O)Nc1ccc(cc1)Br)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}
NUM_PEAKS=15
COMPOUND_NAME=Metobromuron
RETENTION_TIME=5.555997
PRECURSOR_MZ=259.0081
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
90.03403 60649.0
91.04183 2389714.0
92.04957 214805.0
93.0575 47461.0
110.06014 105724.0
119.0606 1438162.0
120.06829 52547.0
131.06062 84354.0
142.94916 1281698.0
147.05553 745419.0
148.06332 717928.0
169.95995 3654354.0
170.96819 2866842.0
183.97557 70285.0
226.98169 352678.0
END IONS

BEGIN IONS
SCANNUMBER=2345
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H11N2O2Cl
INCHIKEY=LKJPSUCKSLORMF-UHFFFAOYSA-N
INCHI=
SMILES=CON(C(=O)Nc1ccc(cc1)Cl)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}
NUM_PEAKS=16
COMPOUND_NAME=Monolinuron
RETENTION_TIME=5.086284
PRECURSOR_MZ=215.0587
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
90.03403 245033.0
91.04183 266487.0
92.0498 149734.0
93.0575 65470.0
98.99973 5081895.0
100.00744 171810.0
119.0606 1725493.0
120.06829 76212.0
126.01085 4292995.0
127.01831 4179362.0
131.06062 91755.0
140.02657 95768.0
141.02174 52283.0
147.05553 873918.0
148.06332 1071865.0
183.03224 448058.0
END IONS

BEGIN IONS
SCANNUMBER=6056
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H19NO4
INCHIKEY=HJUFTIJOISQSKQ-UHFFFAOYSA-N
INCHI=
SMILES=CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Fenoxycarb
RETENTION_TIME=7.007411
PRECURSOR_MZ=302.1392
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
88.03963 3398675.0
116.07085 7870537.0
256.09756 3714539.0
302.13986 4154405.0
END IONS

BEGIN IONS
SCANNUMBER=1173
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H12N2O
INCHIKEY=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
INCHI=
SMILES=CN(C(=Nc1ccccc1)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}
NUM_PEAKS=8
COMPOUND_NAME=Fenuron
RETENTION_TIME=2.603287
PRECURSOR_MZ=165.1026
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
90.94795 13666.0
92.04957 465012.0
93.0575 10288.0
95.0478 10698.0
95.04929 620773.0
104.96333 7099.0
105.04477 391134.0
120.04464 89335.0
END IONS

BEGIN IONS
SCANNUMBER=2001
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H15NO2
INCHIKEY=QBSJMKIUCUGGNG-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1ccccc1C(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Isoprocarb
RETENTION_TIME=4.552796
PRECURSOR_MZ=194.1181
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
95.04929 1741248.0
137.09615 1255669.0
152.07103 658146.0
194.11743 393850.0
END IONS

BEGIN IONS
SCANNUMBER=8910
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C19H18N3O4Cl
INCHIKEY=HZRSNVGNWUDEFX-UHFFFAOYSA-N
INCHI=
SMILES=COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}
NUM_PEAKS=11
COMPOUND_NAME=Pyraclostrobin
RETENTION_TIME=7.421628
PRECURSOR_MZ=388.107
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
162.0554 983545.0
163.06332 1950324.0
164.07108 4818863.0
194.08186 23217608.0
296.05423 282175.0
296.05969 5986147.0
324.05402 1024635.0
356.07611 701579.0
356.08151 2958382.0
357.08807 317478.0
388.10776 6476718.0
END IONS

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

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

BEGIN IONS
SCANNUMBER=6489
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H16NOClS
INCHIKEY=QHTQREMOGMZHJV-UHFFFAOYSA-N
INCHI=
SMILES=CCN(C(=O)SCc1ccc(cc1)Cl)CC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Thiobencarb
RETENTION_TIME=7.094566
PRECURSOR_MZ=258.0717
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03883 1114558.0
98.99973 585236.0
125.01533 28327212.0
END IONS

BEGIN IONS
SCANNUMBER=5946
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H10N2O3ClF3
INCHIKEY=XAIPTRIXGHTTNT-UHFFFAOYSA-N
INCHI=
SMILES=O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}
NUM_PEAKS=7
COMPOUND_NAME=Triflumuron
RETENTION_TIME=6.978649
PRECURSOR_MZ=359.0412
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
113.01541 658622.0
129.01042 138249.0
138.011 140957.0
138.99484 9851099.0
139.00452 474854.0
156.02116 3353307.0
178.04784 200379.0
END IONS

BEGIN IONS
SCANNUMBER=3629
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H13NO2
INCHIKEY=VXPLXMJHHKHSOA-UHFFFAOYSA-N
INCHI=
SMILES=CC(OC(=Nc1ccccc1)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}
NUM_PEAKS=13
COMPOUND_NAME=Propham
RETENTION_TIME=6.134321
PRECURSOR_MZ=180.1022
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05442 8291.0
93.0575 2806.0
95.04929 8647.0
96.04461 67785.0
97.02845 206258.0
105.0335 4841.0
105.04477 6538.0
106.02882 185730.0
109.02843 2611.0
117.0574 2236.0
124.03935 187312.0
134.0237 14609.0
152.0343 3135.0
END IONS

BEGIN IONS
SCANNUMBER=1562
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H15NO3
INCHIKEY=ISRUGXGCCGIOQO-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1ccccc1OC(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}
NUM_PEAKS=6
COMPOUND_NAME=Propoxur
RETENTION_TIME=3.894733
PRECURSOR_MZ=210.1129
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
93.03366 11976.0
111.04436 1112660.0
153.09126 254920.0
168.06589 785437.0
199.97662 26875.0
210.11256 38244.0
END IONS

BEGIN IONS
SCANNUMBER=4942
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H16N2OCl2
INCHIKEY=CCGPUGMWYLICGL-UHFFFAOYSA-N
INCHI=
SMILES=CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}
NUM_PEAKS=12
COMPOUND_NAME=Neburon
RETENTION_TIME=6.834164
PRECURSOR_MZ=275.0721
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
88.11217 614563.0
114.09161 31817.0
123.99487 30163.0
125.00258 66386.0
127.01831 315476.0
132.96072 198326.0
152.99777 149347.0
159.97182 1502459.0
161.98734 127589.0
172.9666 45053.0
173.50816 20256.0
187.96652 106090.0
END IONS

BEGIN IONS
SCANNUMBER=1410
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H18N4O2
INCHIKEY=YFGYUFNIOHWBOB-UHFFFAOYSA-N
INCHI=
SMILES=CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}
NUM_PEAKS=16
COMPOUND_NAME=Pirimicarb
RETENTION_TIME=2.886323
PRECURSOR_MZ=239.1508
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.07622 1062158.0
94.05271 17085.0
109.07641 1234692.0
123.0557 18419.0
124.06345 155955.0
137.07117 726268.0
138.0789 659866.0
139.08681 37108.0
150.10287 446134.0
152.08211 433568.0
166.09756 38582.0
167.10577 250650.0
168.11327 14402.0
180.11363 53047.0
182.12914 1046026.0
195.16029 68565.0
END IONS

BEGIN IONS
SCANNUMBER=3089
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H17NO2
INCHIKEY=DTAPQAJKAFRNJB-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cc(C)cc(c1)C(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Promecarb
RETENTION_TIME=5.65392
PRECURSOR_MZ=208.1339
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
109.0651 1911986.0
151.1118 3833728.0
208.13309 173991.0
END IONS

BEGIN IONS
SCANNUMBER=2984
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H17N5S
INCHIKEY=RQVYBGPQFYCBGX-UHFFFAOYSA-N
INCHI=
SMILES=CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}
NUM_PEAKS=15
COMPOUND_NAME=Ametryn
RETENTION_TIME=4.38309
PRECURSOR_MZ=228.1282
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 494786.0
91.03273 2410460.0
96.05421 57071.0
96.05572 4102907.0
102.03746 125646.0
110.04619 527391.0
113.08218 433234.0
116.0279 3479269.0
138.07761 1659836.0
140.09331 43027.0
144.05919 1428619.0
158.04967 1355067.0
184.06534 61690.0
186.08095 4152044.0
228.12772 94575.0
END IONS

BEGIN IONS
SCANNUMBER=7002
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C22H17N3O5
INCHIKEY=WFDXOXNFNRHQEC-UHFFFAOYSA-N
INCHI=
SMILES=COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}
NUM_PEAKS=46
COMPOUND_NAME=Azoxystrobin
RETENTION_TIME=6.9269
PRECURSOR_MZ=404.1249
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
120.04499 298934.0
129.04543 475852.0
130.0406 263606.0
133.05293 386291.0
134.06076 1413032.0
141.04556 164042.0
143.06114 793237.0
145.02927 438571.0
145.0527 469026.0
155.06116 174099.0
156.04523 1265874.0
169.04019 657911.0
170.04799 171763.0
171.03239 360415.0
171.05582 571918.0
172.03992 1796369.0
173.04782 282353.0
177.05542 349400.0
182.04868 292236.0
182.0724 305597.0
183.05617 4029271.0
199.05089 723420.0
200.03506 1025293.0
201.04263 1807636.0
201.06636 510108.0
210.04311 1974682.0
210.0668 342264.0
211.05078 355209.0
216.06657 1168439.0
246.07988 182890.0
272.0834 1282380.0
273.06769 795436.0
273.0907 1168355.0
274.07443 221912.0
275.08304 260482.0
287.08322 453884.0
288.06744 172169.0
300.07855 1244681.0
301.08551 3241347.0
312.07855 219216.0
315.10245 205186.0
316.10916 292099.0
328.07382 3766201.0
329.08087 15964814.0
344.10461 2718360.0
372.10004 167044.0
END IONS

BEGIN IONS
SCANNUMBER=7850
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C20H23NO3
INCHIKEY=CJPQIRJHIZUAQP-INIZCTEOSA-N
INCHI=
SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}
NUM_PEAKS=8
COMPOUND_NAME=Benalaxyl
RETENTION_TIME=7.079875
PRECURSOR_MZ=326.1756
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 11560916.0
105.0702 367839.0
106.06546 647312.0
120.081 385637.0
121.08883 11501126.0
122.09673 517871.0
133.08878 546024.0
148.11217 23207426.0
END IONS

BEGIN IONS
SCANNUMBER=6328
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H12N2OCl2
INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N
INCHI=
SMILES=Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}
NUM_PEAKS=27
COMPOUND_NAME=Boscalid
RETENTION_TIME=6.811709
PRECURSOR_MZ=343.0408
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
96.04461 588528.0
111.99506 131288.0
112.03961 562594.0
114.01087 183518.0
130.00558 256565.0
139.99011 1220289.0
152.06248 66998.0
216.08105 60699.0
227.07349 93814.0
228.08148 96430.0
229.08876 93365.0
230.03716 77307.0
238.04195 58994.0
242.08464 181011.0
243.09259 680474.0
244.09969 317520.0
253.07672 424600.0
254.08458 657164.0
264.05807 118437.0
270.07944 187992.0
271.08762 5868577.0
272.09424 5476461.0
279.0686 68522.0
289.05276 1245064.0
305.04871 107573.0
306.05643 72921.0
307.06335 2958245.0
END IONS

BEGIN IONS
SCANNUMBER=2756
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H16N2O3
INCHIKEY=AMRQXHFXNZFDCH-VIFPVBQESA-N
INCHI=
SMILES=CCN=C(C(OC(=Nc1ccccc1)O)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}
NUM_PEAKS=12
COMPOUND_NAME=Carbetamide
RETENTION_TIME=3.923062
PRECURSOR_MZ=237.1238
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.07622 86855.0
100.07591 86451.0
118.08654 1614784.0
120.04464 757563.0
126.01047 99599.0
138.05496 54640.0
144.06567 88684.0
164.0705 45687.0
192.0659 2143350.0
237.07993 102575.0
237.09068 314588.0
237.12401 187935.0
END IONS

BEGIN IONS
SCANNUMBER=6914
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H14N3O3Cl2F3
INCHIKEY=MLKCGVHIFJBRCD-JTQLQIEISA-N
INCHI=
SMILES=CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}
NUM_PEAKS=75
COMPOUND_NAME=Carfentrazone ethyl
RETENTION_TIME=6.898515
PRECURSOR_MZ=412.045
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
87.03558 102938.0
92.03108 108928.0
140.99028 93612.0
168.00159 290200.0
168.98535 256214.0
169.00954 280404.0
169.99326 139258.0
176.0387 59605.0
176.96758 2472383.0
183.0123 267100.0
183.99632 81664.0
186.01216 91455.0
194.98845 136592.0
195.99637 326492.0
197.00471 52605.0
201.9623 154634.0
203.97847 447264.0
204.96245 1832179.0
206.02895 92544.0
207.03662 171674.0
209.02803 384802.0
209.99982 113563.0
211.00719 472507.0
212.01517 66934.0
213.00288 312895.0
214.01096 51013.0
215.02534 55407.0
220.9915 95557.0
221.97609 58129.0
222.00006 181469.0
223.00748 74723.0
223.9912 1241221.0
226.03568 99992.0
227.98999 56867.0
228.9734 154659.0
228.99759 849754.0
229.9576 291454.0
230.96507 364210.0
231.97353 309882.0
232.98094 634253.0
233.00957 190835.0
233.99303 64478.0
236.01566 50291.0
239.00291 79639.0
240.99757 4112806.0
242.00581 1279056.0
246.98367 100821.0
248.98016 83634.0
248.9865 48588.0
249.9944 112801.0
251.02658 84213.0
252.03403 720952.0
256.96869 464576.0
257.95212 120792.0
258.96021 600062.0
261.00433 486923.0
268.00449 56951.0
268.99277 70677.0
270.00082 107703.0
270.98462 439596.0
274.97897 367619.0
276.97476 4577284.0
280.02945 127558.0
282.0246 396042.0
284.96323 117220.0
288.01102 1894072.0
290.03122 319337.0
298.97946 85527.0
302.03137 2921622.0
303.0383 181158.0
316.00662 372285.0
318.00153 484008.0
320.04153 58056.0
338.00775 410316.0
345.99677 2618042.0
END IONS

BEGIN IONS
SCANNUMBER=5260
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H14N5O2BrCl2
INCHIKEY=PSOVNZZNOMJUBI-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Chlorantraniliprole
RETENTION_TIME=6.589343
PRECURSOR_MZ=481.9785
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
283.92297 5735542.0
450.93774 4907420.0
463.96796 71876.0
481.97949 1501231.0
END IONS

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

BEGIN IONS
SCANNUMBER=5584
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H15N3
INCHIKEY=HAORKNGNJCEJBX-UHFFFAOYSA-N
INCHI=
SMILES=Cc1nc(Nc2ccccc2)nc(c1)C1CC1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}
NUM_PEAKS=68
COMPOUND_NAME=Cyprodinil
RETENTION_TIME=6.669806
PRECURSOR_MZ=226.1346
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 250501.0
91.05441 2917894.0
92.0498 1832571.0
92.06236 327913.0
93.0575 7935048.0
94.06544 551055.0
95.04928 1106686.0
104.04984 578815.0
105.04505 751939.0
106.06546 3348979.0
107.07314 366893.0
108.06842 996581.0
108.08108 5293585.0
109.0761 435067.0
110.06014 373109.0
115.0543 340655.0
116.0497 1136768.0
117.0574 936588.0
118.05279 3491518.0
118.06519 1243941.0
119.06059 3591314.0
123.09197 364628.0
124.07606 563904.0
130.06528 192669.0
131.06062 1377516.0
132.06825 1932161.0
133.07642 3211678.0
134.06033 753709.0
142.06525 584454.0
143.06068 1778669.0
143.07307 279220.0
144.05594 191195.0
144.08099 2104332.0
145.07616 882365.0
149.07127 251299.0
156.06825 169085.0
157.0762 329957.0
158.0838 181590.0
159.09198 963940.0
165.06998 303199.0
167.06058 287846.0
167.07332 1087973.0
168.06824 523675.0
168.08109 896186.0
169.07619 575896.0
170.0843 204211.0
171.09184 238779.0
181.07629 410526.0
182.08427 540213.0
182.09682 243307.0
183.07944 619682.0
183.09206 583441.0
184.08746 1461784.0
185.10789 904319.0
191.07323 180652.0
193.07642 1237200.0
194.08405 2240403.0
196.08698 270421.0
197.09528 430359.0
198.10313 664506.0
199.11044 212040.0
207.0918 1191559.0
208.10004 666594.0
209.10754 1644491.0
210.10275 4134248.0
211.11086 699261.0
224.1181 912227.0
226.13422 16374867.0
END IONS

BEGIN IONS
SCANNUMBER=614
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C6H10N6
INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
INCHI=
SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}
NUM_PEAKS=9
COMPOUND_NAME=Cyromazine_1
RETENTION_TIME=0.7250975
PRECURSOR_MZ=167.1043
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 569181.0
108.05576 364390.0
110.0462 49797.0
125.08251 178192.0
127.07288 24861.0
139.07271 33973.0
150.0777 7345.0
151.07292 35146.0
167.10403 54669.0
END IONS

BEGIN IONS
SCANNUMBER=946
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C6H10N6
INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
INCHI=
SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}
NUM_PEAKS=12
COMPOUND_NAME=Cyromazine_2
RETENTION_TIME=1.057777
PRECURSOR_MZ=167.1043
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05095 323769.0
100.08693 5287.0
108.05576 223896.0
110.0462 30873.0
112.06189 4105.0
125.08213 95867.0
127.07288 11228.0
139.07271 22781.0
150.0777 3986.0
151.07292 16833.0
155.01868 3272.0
167.10403 33800.0
END IONS

BEGIN IONS
SCANNUMBER=7508
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C19H22N2O3
INCHIKEY=WXUZAHCNPWONDH-UHFFFAOYSA-N
INCHI=
SMILES=CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}
NUM_PEAKS=25
COMPOUND_NAME=Dimoxystrobin
RETENTION_TIME=7.042906
PRECURSOR_MZ=327.1716
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 267042.0
91.05465 1177860.0
92.05786 587003.0
106.06546 63219.0
116.0497 4287725.0
117.0574 207058.0
118.06553 62777.0
121.06523 72575.0
121.08883 992075.0
122.09238 613096.0
134.06033 559976.0
135.08092 79495.0
148.07639 58182.0
148.11266 1671042.0
149.10986 53924.0
149.11572 1649040.0
178.0778 129475.0
180.08119 207313.0
193.10162 104706.0
194.09711 110382.0
195.10469 223024.0
221.09647 105352.0
222.09152 46935.0
222.10396 66419.0
223.09956 719508.0
END IONS

BEGIN IONS
SCANNUMBER=11226
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C20H22N2O
INCHIKEY=DMYHGDXADUDKCQ-UHFFFAOYSA-N
INCHI=
SMILES=CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}
NUM_PEAKS=14
COMPOUND_NAME=Fenazaquin
RETENTION_TIME=7.977267
PRECURSOR_MZ=307.1813
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 199112.0
103.05439 73599.0
104.04984 64148.0
105.0702 917430.0
117.06997 181158.0
119.0857 712865.0
121.10135 76811.0
130.02905 143777.0
131.08598 2116571.0
133.10155 485868.0
145.10149 85536.0
146.10915 4833104.0
147.05551 4215618.0
161.13255 3701806.0
END IONS

BEGIN IONS
SCANNUMBER=5614
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H17NO2Cl2
INCHIKEY=VDLGAVXLJYLFDH-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}
NUM_PEAKS=6
COMPOUND_NAME=Fenhexamid
RETENTION_TIME=6.679342
PRECURSOR_MZ=302.0717
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
95.01299 111399.0
97.10134 4001007.0
142.00574 470488.0
143.0134 1124724.0
177.98218 162637.0
302.0708 49250.0
END IONS

BEGIN IONS
SCANNUMBER=10879
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C24H27N3O4
INCHIKEY=YYJNOYZRYGDPNH-UHFFFAOYSA-N
INCHI=
SMILES=Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}
NUM_PEAKS=90
COMPOUND_NAME=Fenpyroximate
RETENTION_TIME=7.825895
PRECURSOR_MZ=422.2081
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.04206 117996.0
91.05465 106024.0
92.0498 87696.0
93.05774 260654.0
94.04169 108699.0
95.04953 62385.0
95.06073 350683.0
96.06861 923552.0
104.04984 232471.0
106.06546 218843.0
107.02439 77423.0
107.04966 430579.0
109.04004 148437.0
110.0716 266167.0
111.05566 267693.0
112.06348 143921.0
113.07121 165810.0
117.05774 475621.0
118.06553 207059.0
121.0638 98676.0
121.07632 211577.0
122.07175 1015735.0
123.05569 588803.0
124.05084 136544.0
129.05762 234973.0
130.06567 646047.0
131.06102 64470.0
131.07352 162979.0
132.04504 124496.0
132.06866 204911.0
135.04469 1656891.0
136.05099 82782.0
137.05911 95506.0
138.06671 5569473.0
139.0507 103856.0
141.05769 86459.0
142.05298 63910.0
142.0657 196862.0
143.06068 233150.0
143.07355 214610.0
144.0448 925002.0
144.06847 64229.0
144.08099 258802.0
145.0527 116335.0
145.06537 86828.0
145.07661 796518.0
146.06033 143788.0
146.08401 227348.0
155.04976 327910.0
155.06065 279544.0
156.06877 75745.0
157.05295 67758.0
157.0614 631707.0
157.0762 440265.0
158.06033 63862.0
158.08434 1135306.0
159.06828 1092296.0
159.09198 191557.0
160.07613 68662.0
169.07677 248853.0
170.06049 475510.0
170.0843 65958.0
171.05582 124587.0
171.09184 186652.0
172.07626 63322.0
172.08717 90299.0
173.07166 613565.0
174.07939 186701.0
174.10281 124566.0
183.0555 60224.0
185.0714 282332.0
186.05576 83272.0
186.10275 837404.0
187.08711 307005.0
187.11115 179545.0
188.08208 68182.0
188.09454 56664.0
189.10245 172485.0
197.0715 161124.0
198.07919 265419.0
199.07426 148687.0
199.08707 368116.0
200.08215 638373.0
201.10309 239504.0
202.09793 790032.0
214.09836 4878472.0
215.10576 1548726.0
230.09335 285190.0
231.10078 772223.0
366.14682 271014.0
END IONS

BEGIN IONS
SCANNUMBER=1609
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H6N3OF3
INCHIKEY=RLQJEEJISHYWON-UHFFFAOYSA-N
INCHI=
SMILES=N#CCN=C(c1cnccc1C(F)(F)F)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}
NUM_PEAKS=22
COMPOUND_NAME=Flonicamid
RETENTION_TIME=1.603478
PRECURSOR_MZ=230.054
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
98.04052 1513015.0
101.01998 130358.0
126.03515 270418.0
128.0309 1130827.0
129.03873 894240.0
134.04785 187862.0
135.03584 106359.0
136.04333 85854.0
140.03102 72212.0
144.02579 576288.0
146.02148 1739781.0
147.02966 723489.0
148.03722 5717933.0
153.04604 178370.0
155.04199 750642.0
156.02586 62411.0
164.03217 431199.0
174.01654 1374723.0
175.0481 152887.0
176.0318 1685318.0
183.0369 1014810.0
203.04269 761411.0
END IONS

BEGIN IONS
SCANNUMBER=7721
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C21H16N4O5ClF
INCHIKEY=UFEODZBUAFNAEU-UHFFFAOYSA-N
INCHI=
SMILES=CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}
NUM_PEAKS=85
COMPOUND_NAME=Fluoxastrobin
RETENTION_TIME=7.061409
PRECURSOR_MZ=459.0882
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
90.03426 262008.0
93.0339 81235.0
95.04953 126363.0
104.04984 132927.0
105.04505 96553.0
106.02911 119639.0
111.04436 132213.0
118.05279 109270.0
119.03689 143696.0
120.04464 501451.0
122.04026 150489.0
129.01041 330269.0
129.04503 292390.0
130.02905 326516.0
130.04021 649052.0
132.04463 118853.0
134.04034 93930.0
138.011 2207225.0
138.99483 184424.0
139.00627 992155.0
144.03229 102927.0
145.04005 956703.0
150.03526 1178492.0
151.00616 106379.0
154.04019 85122.0
157.04028 88434.0
159.036 96008.0
160.02722 141264.0
160.04352 103289.0
161.03488 323066.0
162.03548 140596.0
162.04268 203634.0
162.0554 114359.0
163.00633 194952.0
163.05046 168483.0
164.03441 768408.0
168.00159 464518.0
170.03549 190735.0
175.03069 390492.0
176.0387 156295.0
178.02998 1064297.0
179.00104 397625.0
183.99632 171687.0
188.03847 7591765.0
188.05785 92062.0
189.04591 91704.0
190.04181 129380.0
191.02574 180590.0
202.04166 121581.0
205.04123 347646.0
205.06093 241613.0
214.00674 231209.0
214.0412 97985.0
216.05721 78878.0
218.03612 98376.0
223.00748 102872.0
223.9912 115573.0
225.05933 90781.0
228.04449 112509.0
229.02827 136264.0
230.03622 724472.0
240.04454 142077.0
241.05283 128789.0
244.05261 88750.0
246.0312 274116.0
251.06181 83031.0
252.06947 77596.0
255.03178 103007.0
257.04721 91609.0
266.01273 226670.0
274.06223 117152.0
277.06509 115503.0
278.07285 221625.0
279.05734 137186.0
280.06467 243149.0
304.0531 127719.0
306.0679 3047910.0
313.04251 87383.0
315.03339 303129.0
318.06851 266951.0
331.0636 304000.0
340.02972 444209.0
342.04449 118004.0
367.03973 216560.0
383.03424 104628.0
END IONS

BEGIN IONS
SCANNUMBER=3979
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H16NO2F3
INCHIKEY=PTCGDEVVHUXTMP-UHFFFAOYSA-N
INCHI=
SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}
NUM_PEAKS=12
COMPOUND_NAME=Flutolanil
RETENTION_TIME=6.193638
PRECURSOR_MZ=324.1214
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
111.04436 4020810.0
121.03985 3392917.0
130.02905 2402830.0
145.02599 877135.0
166.06538 168609.0
173.02094 3306207.0
194.0601 203214.0
214.06641 383897.0
222.05511 217155.0
242.05533 161728.0
242.06139 15929322.0
262.06796 878870.0
END IONS

BEGIN IONS
SCANNUMBER=3970
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H19NO4
INCHIKEY=CIEXPHRYOLIQQD-ZDUSSCGKSA-N
INCHI=
SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}
NUM_PEAKS=1
COMPOUND_NAME=Furalaxyl
RETENTION_TIME=6.193638
PRECURSOR_MZ=302.1392
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
95.01299 22120298.0
END IONS

BEGIN IONS
SCANNUMBER=2732
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H14N2OCl2
INCHIKEY=PZBPKYOVPCNPJY-AWEZNQCLSA-N
INCHI=
SMILES=C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}
NUM_PEAKS=17
COMPOUND_NAME=Imazalil
RETENTION_TIME=3.913752
PRECURSOR_MZ=297.0566
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
102.04659 83349.0
109.0761 370634.0
122.99966 169161.0
129.07021 173674.0
137.01562 175055.0
138.02319 151710.0
141.0703 676682.0
149.01559 103927.0
150.02344 201572.0
158.97626 8128112.0
164.03893 173925.0
172.99223 1736974.0
175.03131 122074.0
176.0387 901695.0
186.97179 139839.0
200.98682 142186.0
255.00883 411510.0
END IONS

BEGIN IONS
SCANNUMBER=2109
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H10N5O2Cl
INCHIKEY=YWTYJOPNNQFBPC-UHFFFAOYSA-N
INCHI=
SMILES=O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}
NUM_PEAKS=36
COMPOUND_NAME=Imidacloprid
RETENTION_TIME=3.079668
PRECURSOR_MZ=256.0602
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
99.05553 45726.0
105.04505 49039.0
106.06546 54345.0
107.06065 64812.0
113.00283 42520.0
119.04804 44604.0
119.06059 69901.0
120.05593 48869.0
126.01085 269914.0
127.01869 53555.0
128.02625 263416.0
131.06062 65155.0
132.05562 39478.0
133.06364 158210.0
133.076 126641.0
134.07159 138270.0
141.02173 133666.0
146.05891 66316.0
146.0717 317182.0
147.06651 418911.0
148.08702 165957.0
158.07153 211685.0
159.06667 39062.0
159.07906 265140.0
166.01717 43422.0
167.03738 137027.0
173.08266 507123.0
174.09048 481291.0
175.09782 2784924.0
180.03256 49532.0
181.02791 160573.0
191.09306 100802.0
194.04849 73037.0
208.05171 91411.0
209.05724 1316587.0
209.05885 3531093.0
END IONS

BEGIN IONS
SCANNUMBER=7168
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C23H22NO4Cl
INCHIKEY=KWLVWJPJKJMCSH-JOCHJYFZSA-N
INCHI=
SMILES=C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Mandipropamid
RETENTION_TIME=6.964275
PRECURSOR_MZ=412.1314
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
204.10207 530532.0
328.11053 16472820.0
356.10495 7175862.0
412.04471 215694.0
412.13226 2828841.0
END IONS

BEGIN IONS
SCANNUMBER=7089
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H13N3
INCHIKEY=CIFWZNRJIBNXRE-UHFFFAOYSA-N
INCHI=
SMILES=CC#Cc1nc(Nc2ccccc2)nc(c1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}
NUM_PEAKS=102
COMPOUND_NAME=Mepanipyrim
RETENTION_TIME=6.936112
PRECURSOR_MZ=224.1185
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 517274.0
90.03403 2492239.0
91.04182 279822.0
91.05441 689902.0
92.0498 1156467.0
93.0575 1581720.0
94.04169 907699.0
94.06544 4247548.0
95.04928 7648441.0
96.04461 836099.0
104.04984 9863130.0
105.04505 4799141.0
105.05748 280682.0
106.05285 481449.0
106.06546 21345988.0
107.06065 1636304.0
107.07314 792818.0
115.05464 3041902.0
116.0497 1214108.0
117.0574 623912.0
118.05279 352181.0
118.06553 2089902.0
119.06059 6016274.0
121.07632 4716914.0
122.06017 546355.0
124.07606 570495.0
128.04958 351035.0
128.06239 268794.0
129.04503 342815.0
129.05762 223642.0
129.07021 809903.0
130.04021 505143.0
130.05293 226615.0
130.06528 631733.0
131.06062 6745162.0
132.06825 1922003.0
139.05466 759207.0
139.08679 888214.0
140.0497 2660486.0
141.05769 432867.0
142.06525 4535240.0
143.06068 6551342.0
143.07307 827696.0
146.06033 239932.0
146.0717 582762.0
147.07945 1981982.0
149.07127 472905.0
152.06248 907036.0
153.06992 747588.0
154.06532 634466.0
155.06065 477098.0
156.06825 343240.0
156.08081 938982.0
157.0762 689823.0
157.08888 215289.0
158.08434 241364.0
159.09198 967686.0
160.07613 1334605.0
165.05745 274138.0
166.06538 1659086.0
167.06058 783829.0
167.07332 1978108.0
168.06824 5290008.0
168.08109 220063.0
169.06438 286507.0
169.07619 592750.0
170.0968 225887.0
178.06569 490619.0
179.06082 272597.0
179.07304 1573880.0
180.08119 4503916.0
181.07629 4276790.0
181.08871 558180.0
182.08427 8178091.0
182.09682 299282.0
183.07944 1118528.0
183.09206 3652070.0
184.08746 3084619.0
184.09952 366883.0
185.0714 378043.0
190.06572 671329.0
191.06046 256444.0
191.07323 287427.0
192.06876 5238670.0
193.07642 340761.0
194.0717 335171.0
194.08405 455850.0
195.09225 1664615.0
196.0995 1003846.0
197.09528 319437.0
197.10789 734438.0
205.07669 7605397.0
206.08452 12079029.0
207.0798 627312.0
207.0918 5892684.0
208.08714 6327165.0
208.09923 895713.0
209.09537 7619410.0
221.09558 532629.0
222.10307 5281894.0
223.11121 2054946.0
224.119 13923746.0
END IONS

BEGIN IONS
SCANNUMBER=1471
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C7H14N4O3
INCHIKEY=YKBZOVFACRVRJN-ZCFIWIBFSA-N
INCHI=
SMILES=CN=C(NN(=O)=O)NCC1COCC1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}
NUM_PEAKS=13
COMPOUND_NAME=Dinotefuran
RETENTION_TIME=1.502809
PRECURSOR_MZ=203.1141
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
87.07939 212770.0
100.0872 147065.0
101.09495 14292.0
112.08705 103076.0
113.09509 522233.0
114.10273 536607.0
127.11057 50518.0
128.11842 69200.0
129.08989 1106553.0
129.12611 128089.0
157.12112 345152.0
173.11627 46987.0
203.11415 399504.0
END IONS

BEGIN IONS
SCANNUMBER=8648
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C24H16N4O2F6
INCHIKEY=MIFOMMKAVSCNKQ-UHFFFAOYSA-N
INCHI=
SMILES=N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}
NUM_PEAKS=33
COMPOUND_NAME=Metaflumizone
RETENTION_TIME=7.19479
PRECURSOR_MZ=507.1251
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 112603.0
92.0498 159120.0
93.0575 96261.0
110.06045 137716.0
116.0497 2188022.0
128.04958 82526.0
159.04192 72170.0
171.04201 111513.0
174.05289 67561.0
176.03242 127986.0
177.04025 145377.0
178.04784 4081576.0
190.065 44917.0
191.07323 105042.0
204.02695 55744.0
218.08452 1276107.0
219.09236 53088.0
220.05638 42611.0
221.05324 329863.0
233.05731 59799.0
238.06659 64784.0
240.06252 447032.0
245.07082 222043.0
247.06392 273902.0
247.06705 1414469.0
260.0687 348712.0
267.07318 2569566.0
273.06406 84541.0
273.07617 78440.0
286.07156 143270.0
287.07932 2154516.0
288.0871 575359.0
330.08609 207585.0
END IONS

BEGIN IONS
SCANNUMBER=3592
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H21NO4
INCHIKEY=ZQEIXNIJLIKNTD-LBPRGKRZSA-N
INCHI=
SMILES=COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}
NUM_PEAKS=24
COMPOUND_NAME=Metalaxyl
RETENTION_TIME=5.550616
PRECURSOR_MZ=280.1547
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 81742.0
105.06991 446715.0
117.0574 85397.0
118.06519 181419.0
119.0857 203031.0
120.081 86040.0
121.08883 168662.0
130.06528 459915.0
131.0731 294735.0
132.08089 1629425.0
133.08878 1053467.0
134.09659 2186175.0
144.08099 390383.0
145.08881 2412390.0
146.09682 729220.0
147.10434 123350.0
148.11217 2255058.0
150.09151 223495.0
158.0966 105904.0
160.11201 8036024.0
162.12798 1800051.0
164.10716 139534.0
192.13879 614235.0
220.13348 136200.0
END IONS

BEGIN IONS
SCANNUMBER=4181
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H17N4Cl
INCHIKEY=HZJKXKUJVSEEFU-HNNXBMFYSA-N
INCHI=
SMILES=CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}
NUM_PEAKS=18
COMPOUND_NAME=Myclobutanil
RETENTION_TIME=6.259462
PRECURSOR_MZ=289.1221
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 46919.0
98.99973 29039.0
115.05431 84807.0
116.06212 93918.0
125.01308 47666.0
125.01533 2894088.0
128.04958 45144.0
130.06528 66651.0
137.01562 42490.0
149.01559 47429.0
150.0106 90969.0
151.03107 531808.0
153.06992 32172.0
164.02652 222253.0
166.04185 38601.0
168.09337 31175.0
175.03131 41390.0
178.04208 93247.0
END IONS

BEGIN IONS
SCANNUMBER=3029
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H18N2O4
INCHIKEY=UWVQIROCRJWDKL-UHFFFAOYSA-N
INCHI=
SMILES=COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}
NUM_PEAKS=7
COMPOUND_NAME=Oxadixyl
RETENTION_TIME=4.402048
PRECURSOR_MZ=279.1344
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
102.05517 448694.0
132.08089 139055.0
133.08878 111093.0
160.07613 49235.0
192.10234 94587.0
219.11325 4470994.0
279.13367 216370.0
END IONS

BEGIN IONS
SCANNUMBER=7968
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H16N3O2Cl3
INCHIKEY=TVLSRXXIMLFWEO-UHFFFAOYSA-N
INCHI=
SMILES=CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Prochloraz
RETENTION_TIME=7.089308
PRECURSOR_MZ=376.0388
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
265.95453 2776909.0
308.00125 53942956.0
376.03964 3704219.0
END IONS

BEGIN IONS
SCANNUMBER=2214
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5O
INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
INCHI=
SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}
NUM_PEAKS=16
COMPOUND_NAME=Prometon_1
RETENTION_TIME=3.185351
PRECURSOR_MZ=226.1667
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 254026.0
85.07622 1248785.0
86.03511 7693232.0
96.05572 2045746.0
97.03974 2776563.0
99.06665 1175450.0
100.05066 9824308.0
110.04619 496522.0
110.0716 223643.0
114.06643 4195590.0
128.08185 3094754.0
138.07761 783556.0
142.07253 19868644.0
168.0881 278497.0
170.10394 12296676.0
184.11964 1858746.0
END IONS

BEGIN IONS
SCANNUMBER=2376
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5O
INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
INCHI=
SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}
NUM_PEAKS=22
COMPOUND_NAME=Prometon_2
RETENTION_TIME=3.288845
PRECURSOR_MZ=226.1663
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 203704.0
85.07622 1795800.0
86.03511 4360152.0
96.05572 3992152.0
97.03974 3296917.0
99.06665 489124.0
100.05066 11922340.0
110.04619 311190.0
110.0716 143123.0
113.0825 152844.0
114.06643 5615716.0
125.0461 170765.0
127.09787 169642.0
128.08185 4145137.0
129.0112 167032.0
138.07761 953215.0
142.07253 8482599.0
153.07755 208846.0
168.0881 343548.0
170.10394 12923365.0
184.11964 137608.0
226.16615 243943.0
END IONS

BEGIN IONS
SCANNUMBER=1328
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H11N5O
INCHIKEY=QHMTXANCGGJZRX-UHFFFAOYSA-N
INCHI=
SMILES=CC1=NN=C(N(C1)N=Cc1cccnc1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}
NUM_PEAKS=2
COMPOUND_NAME=Pymetrozine
RETENTION_TIME=1.373368
PRECURSOR_MZ=218.1044
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
96.04461 383408.0
105.04506 15166273.0
END IONS

BEGIN IONS
SCANNUMBER=3243
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C13H15NO2
INCHIKEY=YPCALTGLHFLNGA-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1ccccc1)C1=C(C)OCCC1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}
NUM_PEAKS=8
COMPOUND_NAME=Pyracarbolid
RETENTION_TIME=4.72542
PRECURSOR_MZ=218.1182
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
92.04956 222486.0
95.04928 559755.0
97.02871 2882447.0
97.06489 514552.0
105.04477 279492.0
107.04936 2653095.0
115.03907 949155.0
125.05998 14590636.0
END IONS

BEGIN IONS
SCANNUMBER=3684
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H13N3
INCHIKEY=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
INCHI=
SMILES=Cc1cc(C)nc(n1)Nc1ccccc1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}
NUM_PEAKS=43
COMPOUND_NAME=Pyrimethanil
RETENTION_TIME=5.598423
PRECURSOR_MZ=200.1186
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 269141.0
92.0498 1006183.0
93.0575 798806.0
95.04928 864623.0
105.04505 538940.0
107.06065 6806452.0
115.05464 651194.0
116.0497 189558.0
117.0574 297627.0
118.05279 470418.0
118.06519 941436.0
119.06059 1862863.0
125.07124 2658422.0
129.07021 373721.0
131.06062 510426.0
132.08089 163131.0
139.05466 180641.0
140.0497 332716.0
141.05769 348146.0
142.06525 1271766.0
143.06068 2584610.0
143.07307 643411.0
154.06532 150404.0
155.06065 150810.0
156.06825 358067.0
156.08081 843618.0
158.08434 235445.0
158.0966 250403.0
159.09198 1057014.0
166.06538 692025.0
167.07332 885398.0
168.06824 6869380.0
173.10771 334158.0
173.50755 193551.0
181.07629 2021052.0
182.08163 471666.0
182.08427 7602030.0
183.09206 8147444.0
184.08679 232595.0
185.09505 609372.0
198.10313 499158.0
199.11044 154902.0
200.11862 13352280.0
END IONS

BEGIN IONS
SCANNUMBER=10159
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C20H19NO3
INCHIKEY=NHDHVHZZCFYRSB-INIZCTEOSA-N
INCHI=
SMILES=CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}
NUM_PEAKS=21
COMPOUND_NAME=Pyriproxyfen
RETENTION_TIME=7.483148
PRECURSOR_MZ=322.1441
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05465 1995486.0
95.04953 2794273.0
96.04461 57722984.0
105.04505 1487815.0
105.0702 2138528.0
115.05464 2166874.0
119.04944 13154060.0
128.06239 2789226.0
129.07021 18069414.0
133.06531 2250340.0
134.07285 5007071.0
141.07028 4802710.0
153.07043 578116.0
155.06065 601649.0
157.06509 3489445.0
170.07298 834102.0
181.06517 682957.0
185.05991 13867037.0
186.06801 602621.0
194.07315 653455.0
199.07576 804230.0
END IONS

BEGIN IONS
SCANNUMBER=5448
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H19NO2
INCHIKEY=BCTQJXQXJVLSIG-UHFFFAOYSA-N
INCHI=
SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}
NUM_PEAKS=8
COMPOUND_NAME=Mepronil
RETENTION_TIME=6.63015
PRECURSOR_MZ=270.1492
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05465 4818532.0
107.04936 268915.0
108.0449 232011.0
109.0651 1528311.0
111.04436 177960.0
119.04979 16405699.0
119.0592 353581.0
136.03949 166339.0
END IONS

BEGIN IONS
SCANNUMBER=3190
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H35NO2
INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
INCHI=
SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Spiroxamine_2
RETENTION_TIME=4.628222
PRECURSOR_MZ=298.2747
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
100.11219 10585697.0
102.09142 415934.0
126.12786 286929.0
144.13857 10367585.0
END IONS

BEGIN IONS
SCANNUMBER=8797
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H24N3OCl
INCHIKEY=ZZYSLNWGKKDOML-UHFFFAOYSA-N
INCHI=
SMILES=CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}
NUM_PEAKS=17
COMPOUND_NAME=Tebufenpyrad
RETENTION_TIME=7.223254
PRECURSOR_MZ=334.1692
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
90.01088 682936.0
91.05441 694638.0
105.0702 2926113.0
107.08593 482744.0
117.02172 17275010.0
117.06997 1213127.0
119.0857 4335492.0
130.02946 271510.0
131.08559 179894.0
132.09351 4494128.0
145.05318 15327344.0
145.10149 224176.0
147.11679 8812113.0
171.03239 1499108.0
188.05853 456215.0
200.05861 396435.0
334.16821 933979.0
END IONS

BEGIN IONS
SCANNUMBER=2214
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5O
INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
INCHI=
SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}
NUM_PEAKS=16
COMPOUND_NAME=Terbumeton_1
RETENTION_TIME=3.185351
PRECURSOR_MZ=226.1667
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 254026.0
85.07622 1248785.0
86.03511 7693232.0
96.05572 2045746.0
97.03974 2776563.0
99.06665 1175450.0
100.05066 9824308.0
110.04619 496522.0
110.0716 223643.0
114.06643 4195590.0
128.08185 3094754.0
138.07761 783556.0
142.07253 19868644.0
168.0881 278497.0
170.10394 12296676.0
184.11964 1858746.0
END IONS

BEGIN IONS
SCANNUMBER=2376
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5O
INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
INCHI=
SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}
NUM_PEAKS=22
COMPOUND_NAME=Terbumeton_2
RETENTION_TIME=3.288845
PRECURSOR_MZ=226.1663
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 203704.0
85.07622 1795800.0
86.03511 4360152.0
96.05572 3992152.0
97.03974 3296917.0
99.06665 489124.0
100.05066 11922340.0
110.04619 311190.0
110.0716 143123.0
113.0825 152844.0
114.06643 5615716.0
125.0461 170765.0
127.09787 169642.0
128.08185 4145137.0
129.0112 167032.0
138.07761 953215.0
142.07253 8482599.0
153.07755 208846.0
168.0881 343548.0
170.10394 12923365.0
184.11964 137608.0
226.16615 243943.0
END IONS

BEGIN IONS
SCANNUMBER=4753
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H16N3O2Cl
INCHIKEY=WURBVZBTWMNKQT-ZDUSSCGKSA-N
INCHI=
SMILES=O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}
NUM_PEAKS=34
COMPOUND_NAME=Triadimefon
RETENTION_TIME=6.495691
PRECURSOR_MZ=294.101
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 220380.0
93.03366 110759.0
94.04145 226678.0
95.04928 293143.0
98.99973 2161492.0
103.03109 47635.0
105.04505 158971.0
107.04936 77343.0
109.0651 56624.0
110.03504 91263.0
110.99978 78358.0
111.04436 239293.0
113.0154 1133437.0
119.04944 129126.0
119.06059 60561.0
120.05734 170448.0
121.03985 123630.0
125.01533 88037.0
126.99488 4331208.0
127.03099 234800.0
129.01041 2984985.0
133.10155 53571.0
137.01562 52817.0
139.00583 1903109.0
141.0105 4051184.0
146.07265 75724.0
147.08089 154110.0
155.02592 1609516.0
159.02092 270169.0
161.09631 105167.0
173.50877 58953.0
175.07544 124355.0
190.09877 46793.0
197.073 124633.0
END IONS

BEGIN IONS
SCANNUMBER=8085
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C20H19N2O4F3
INCHIKEY=ONCZDRURRATYFI-UHFFFAOYSA-N
INCHI=
SMILES=CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}
NUM_PEAKS=20
COMPOUND_NAME=Trifloxystrobin
RETENTION_TIME=7.117416
PRECURSOR_MZ=409.1378
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03905 311273.0
91.05465 552137.0
105.07049 281496.0
116.05004 3644672.0
117.05774 1059431.0
118.06553 996646.0
119.04944 261371.0
130.06567 752094.0
131.07352 3968814.0
132.04504 549533.0
132.08128 1313192.0
134.06033 476020.0
145.02644 9201794.0
146.06033 1786913.0
147.06844 435652.0
161.0475 625467.0
163.03706 449951.0
173.03255 3885334.0
186.05302 16153518.0
206.08214 362046.0
END IONS

BEGIN IONS
SCANNUMBER=7511
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H16Cl3NO2
INCHIKEY=SOUGWDPPRBKJEX-AWEZNQCLSA-N
INCHI=
SMILES=CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}
NUM_PEAKS=7
COMPOUND_NAME=Zoxamide
RETENTION_TIME=7.042906
PRECURSOR_MZ=336.0327
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
122.99966 189624.0
158.97681 2350836.0
160.99211 84080.0
176.98717 132424.0
186.97179 7551578.0
186.98138 1310863.0
203.99802 105210.0
END IONS

BEGIN IONS
SCANNUMBER=10658
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H8NOCl2F
INCHIKEY=WRPIRSINYZBGPK-UHFFFAOYSA-N
INCHI=
SMILES=Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}
NUM_PEAKS=28
COMPOUND_NAME=Quinoxyfen
RETENTION_TIME=7.693292
PRECURSOR_MZ=308.0046
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
113.04024 951160.0
123.00003 519051.0
123.03591 2234640.0
133.05254 505534.0
150.01109 1173838.0
162.01112 4388227.0
168.02145 1536952.0
178.01723 957090.0
183.97221 586345.0
184.97952 1042789.0
196.98022 34758736.0
209.06372 991608.0
210.0717 743797.0
212.97452 543051.0
213.98238 16892596.0
217.02182 350576.0
219.02536 368183.0
225.03487 908834.0
237.05934 2476225.0
238.06659 390133.0
244.03317 3467599.0
245.04095 5069296.0
253.02917 653474.0
254.03786 417640.0
272.02798 14312807.0
280.00934 1380984.0
287.99789 1053238.0
308.00415 16622164.0
END IONS

BEGIN IONS
SCANNUMBER=10564
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C23H22O6
INCHIKEY=JUVIOZPCNVVQFO-NDXORKPFSA-N
INCHI=
SMILES=COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}
NUM_PEAKS=118
COMPOUND_NAME=Rotenone
RETENTION_TIME=7.674882
PRECURSOR_MZ=395.1498
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 20240.0
94.04169 8976.0
95.04953 15733.0
96.05724 5644.0
103.05439 9409.0
105.04505 12948.0
105.0702 18947.0
107.04936 14407.0
108.05726 28276.0
109.0651 27746.0
115.05464 7748.0
118.04178 6690.0
119.04944 11358.0
119.0857 16350.0
121.06523 31422.0
122.03665 11422.0
123.04434 5563.0
124.05232 66924.0
125.05998 10770.0
128.06239 12472.0
129.07021 21798.0
131.04935 9618.0
132.05725 6374.0
133.02864 9569.0
133.06488 59218.0
135.04427 48791.0
135.08092 12734.0
136.05228 31669.0
137.05997 22461.0
139.07579 190263.0
141.07028 6275.0
142.07797 14608.0
143.08594 13615.0
144.05733 5067.0
145.0649 8486.0
147.04451 61525.0
147.08089 94625.0
148.0522 39063.0
149.02341 19610.0
149.06003 21143.0
150.06783 16274.0
151.03905 10391.0
151.07541 203001.0
152.04688 7942.0
152.06248 13044.0
153.05467 9160.0
155.0705 50109.0
155.08604 5247.0
157.06509 11481.0
157.10156 7250.0
159.0446 58047.0
160.05222 12860.0
161.02338 80194.0
161.0601 108267.0
161.09631 10911.0
162.0676 99660.0
163.03929 24087.0
163.07561 12092.0
164.04738 8000.0
165.05518 11042.0
165.06599 31937.0
165.09103 67666.0
167.03391 16070.0
167.07042 68033.0
167.08607 14650.0
169.06497 20549.0
170.07298 47466.0
171.0444 8000.0
171.08104 35499.0
173.06004 17137.0
174.06767 6932.0
175.03938 17059.0
175.07544 21766.0
176.04684 21189.0
177.05479 232262.0
178.05867 5911.0
178.0625 25475.0
179.07047 162479.0
181.04948 12121.0
183.08076 4979.0
185.05991 48654.0
185.09641 26209.0
187.03905 10827.0
188.04747 5292.0
189.05499 13091.0
189.09126 53174.0
191.07039 460509.0
192.07661 134602.0
192.07805 420800.0
193.04977 5384.0
193.0865 52606.0
195.08057 343831.0
197.05963 10859.0
198.06796 244073.0
199.07576 11375.0
201.09085 5454.0
203.07065 271508.0
205.0499 11121.0
211.07547 11767.0
213.05545 8031.0
213.09134 496635.0
219.06538 18652.0
220.07301 15899.0
223.07542 20667.0
226.06303 9493.0
229.08595 8069.0
241.08595 34858.0
309.07611 9652.0
319.09708 7916.0
321.11215 19786.0
331.09756 10399.0
333.11328 6140.0
334.08463 6723.0
335.12769 6532.0
337.1073 11225.0
347.091 7782.0
349.10764 9303.0
377.13797 5836.0
END IONS

BEGIN IONS
SCANNUMBER=2214
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5O
INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
INCHI=
SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}
NUM_PEAKS=16
COMPOUND_NAME=Secbumeton_1
RETENTION_TIME=3.185351
PRECURSOR_MZ=226.1667
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 254026.0
85.07622 1248785.0
86.03511 7693232.0
96.05572 2045746.0
97.03974 2776563.0
99.06665 1175450.0
100.05066 9824308.0
110.04619 496522.0
110.0716 223643.0
114.06643 4195590.0
128.08185 3094754.0
138.07761 783556.0
142.07253 19868644.0
168.0881 278497.0
170.10394 12296676.0
184.11964 1858746.0
END IONS

BEGIN IONS
SCANNUMBER=2376
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5O
INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
INCHI=
SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}
NUM_PEAKS=22
COMPOUND_NAME=Secbumeton_2
RETENTION_TIME=3.288845
PRECURSOR_MZ=226.1663
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 203704.0
85.07622 1795800.0
86.03511 4360152.0
96.05572 3992152.0
97.03974 3296917.0
99.06665 489124.0
100.05066 11922340.0
110.04619 311190.0
110.0716 143123.0
113.0825 152844.0
114.06643 5615716.0
125.0461 170765.0
127.09787 169642.0
128.08185 4145137.0
129.0112 167032.0
138.07761 953215.0
142.07253 8482599.0
153.07755 208846.0
168.0881 343548.0
170.10394 12923365.0
184.11964 137608.0
226.16615 243943.0
END IONS

BEGIN IONS
SCANNUMBER=3100
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H35NO2
INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
INCHI=
SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}
NUM_PEAKS=4
COMPOUND_NAME=Spiroxamine_1
RETENTION_TIME=4.508498
PRECURSOR_MZ=298.2746
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
100.11219 3396827.0
102.09142 137060.0
126.12786 85740.0
144.13857 3215019.0
END IONS

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

BEGIN IONS
SCANNUMBER=3267
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C13H24N4O3S
INCHIKEY=DSKJPMWIHSOYEA-UHFFFAOYSA-N
INCHI=
SMILES=CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}
NUM_PEAKS=55
COMPOUND_NAME=Bupirimate
RETENTION_TIME=6.076324
PRECURSOR_MZ=317.1649
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.07153 235598.0
93.07003 108137.0
95.06072 255743.0
95.08585 244503.0
96.04461 1438629.0
96.08099 127976.0
97.03999 368735.0
98.06032 1406789.0
107.07314 137145.0
108.01175 7604676.0
109.0761 227922.0
110.06014 169356.0
110.0716 162792.0
110.09671 354193.0
120.081 147452.0
122.07138 411681.0
122.09673 123475.0
123.05569 195728.0
123.09197 115035.0
124.06344 181991.0
136.0872 149699.0
137.05867 120788.0
137.09485 160672.0
138.06628 1098460.0
138.09154 233604.0
138.10286 398553.0
139.07446 1057776.0
139.12334 148466.0
140.10709 5071826.0
148.08701 244501.0
150.10286 2737236.0
151.07442 131788.0
151.11079 210989.0
151.12326 149447.0
152.08211 600122.0
164.08234 442472.0
165.08989 1444691.0
165.10242 2298446.0
166.09755 10809536.0
167.10577 1006139.0
179.12965 335810.0
180.11362 538952.0
180.14995 435438.0
182.12912 1149384.0
191.11787 124435.0
192.14951 246681.0
193.13402 1395706.0
194.12903 1925937.0
208.14435 1874942.0
209.17653 127377.0
210.15997 6891096.0
224.17574 413548.0
237.20732 1204267.0
262.08615 349666.0
272.10626 143082.0
END IONS

BEGIN IONS
SCANNUMBER=5627
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H23N3OS
INCHIKEY=PRLVTUNWOQKEAI-UHFFFAOYSA-N
INCHI=
SMILES=CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}
NUM_PEAKS=7
COMPOUND_NAME=Buprofezin
RETENTION_TIME=7.028851
PRECURSOR_MZ=306.1638
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.06017 3955916.0
95.04928 722739.0
102.03746 765607.0
102.99629 1020337.0
106.06516 49438552.0
145.04333 786651.0
208.05412 1036458.0
END IONS

BEGIN IONS
SCANNUMBER=2650
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H13NO2S
INCHIKEY=GYSSRZJIHXQEHQ-UHFFFAOYSA-N
INCHI=
SMILES=OC(=Nc1ccccc1)C1=C(C)OCCS1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}
NUM_PEAKS=21
COMPOUND_NAME=Carboxin
RETENTION_TIME=5.514598
PRECURSOR_MZ=236.0745
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.99005 83162.0
89.00569 35962.0
92.0498 113299.0
93.0575 2928372.0
94.06519 52720.0
95.04928 67153.0
99.02643 59993.0
104.04956 151593.0
105.04476 45581.0
115.02152 31967.0
120.04463 57401.0
124.02155 960327.0
128.04956 63924.0
132.04463 580531.0
138.03711 35055.0
143.01614 2499380.0
146.06033 163428.0
148.02174 69210.0
162.03714 126130.0
165.02444 140508.0
166.03207 97516.0
END IONS

BEGIN IONS
SCANNUMBER=4128
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H26NO3ClS
INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
INCHI=
SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}
NUM_PEAKS=93
COMPOUND_NAME=Clethodim_1
RETENTION_TIME=6.687163
PRECURSOR_MZ=360.1401
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.0422 26517.0
91.05441 49957.0
92.04956 6055.0
93.0575 11783.0
93.07003 33788.0
94.06519 21009.0
95.04928 65958.0
95.0856 11343.0
96.04461 77264.0
98.06032 83926.0
103.05439 27407.0
105.04505 6981.0
105.07019 30263.0
106.06516 86354.0
107.04936 34964.0
107.08563 8621.0
108.0446 28107.0
108.08108 167346.0
109.0651 32723.0
110.06014 31720.0
110.09671 12453.0
111.04435 12775.0
111.06791 6651.0
114.05498 7671.0
114.0916 11353.0
115.0543 6778.0
117.05739 8001.0
117.06997 20495.0
118.06519 20951.0
119.04944 18911.0
119.06059 9053.0
119.0857 23128.0
120.04463 7579.0
120.081 8457.0
121.06487 56724.0
122.06016 65198.0
122.09673 13384.0
123.04433 7289.0
124.03934 5264.0
124.07605 20748.0
127.02138 23658.0
128.06201 5671.0
129.07021 5839.0
131.0731 6698.0
131.08559 5362.0
132.08089 18560.0
133.06488 10377.0
133.10155 8105.0
134.06033 147188.0
134.09659 13221.0
135.08049 8346.0
136.03949 70010.0
136.07568 371565.0
136.11234 9112.0
137.05997 23108.0
138.05496 9422.0
138.09154 20890.0
144.08099 5145.0
145.0649 6292.0
146.06033 26112.0
146.09634 7672.0
147.04402 77322.0
147.08089 12959.0
148.0759 20412.0
149.04733 5916.0
149.06003 102646.0
150.05499 6525.0
150.09151 15556.0
150.12804 6161.0
152.07053 18217.0
158.04488 6800.0
160.07613 16467.0
160.11201 5212.0
161.0601 8950.0
161.09631 9597.0
162.0554 6952.0
162.0914 19731.0
163.06274 15231.0
164.07106 350022.0
164.10716 16374.0
166.08664 512799.0
166.12283 13211.0
167.09418 26398.0
173.50754 5344.0
178.08673 16500.0
178.12309 12987.0
180.08443 5978.0
180.10194 6844.0
190.1227 6425.0
192.10233 16067.0
206.11787 6696.0
212.11047 16431.0
240.10542 8682.0
END IONS

BEGIN IONS
SCANNUMBER=7016
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H26NO3ClS
INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
INCHI=
SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}
NUM_PEAKS=68
COMPOUND_NAME=Clethodim_2
RETENTION_TIME=7.277172
PRECURSOR_MZ=360.1401
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.0422 98238.0
91.05464 171745.0
93.05774 38046.0
93.07027 136004.0
94.06543 101832.0
95.04953 227900.0
95.08585 40869.0
96.04461 221541.0
98.06032 529705.0
103.05467 131256.0
105.07019 127685.0
106.06545 53082.0
107.04936 136788.0
107.08593 34588.0
108.0446 65341.0
108.08108 867554.0
109.0651 107578.0
110.06044 125419.0
111.04435 54097.0
111.06822 33474.0
114.0916 70953.0
117.07031 92684.0
118.06553 57896.0
119.04944 77592.0
119.0857 101869.0
120.081 44118.0
121.06523 314215.0
122.06016 283363.0
122.09673 58647.0
124.07605 110151.0
127.02138 108658.0
133.10155 43604.0
134.06033 82368.0
134.09659 80374.0
135.08092 42793.0
136.07613 1946515.0
136.11234 44348.0
137.05997 112159.0
138.05539 37327.0
138.09154 107538.0
146.06033 140672.0
146.09682 35123.0
147.04449 448482.0
147.06795 32058.0
147.08089 54066.0
148.0759 90038.0
149.06003 660024.0
150.09151 33706.0
152.07103 119001.0
161.0601 46725.0
161.09631 40686.0
162.09196 88271.0
163.06331 31458.0
164.07106 2144695.0
164.10716 97593.0
166.08664 3133889.0
166.12283 98337.0
167.09418 133413.0
177.07883 31343.0
178.12309 80524.0
179.09425 38320.0
180.10194 39682.0
190.1227 42958.0
192.10233 115116.0
206.11787 45529.0
208.13387 37258.0
212.11047 103531.0
240.10542 87328.0
END IONS

BEGIN IONS
SCANNUMBER=1358
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C6H8N5O2ClS
INCHIKEY=PGOOBECODWQEAB-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(NN(=O)=O)NCc1cnc(s1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}
NUM_PEAKS=12
COMPOUND_NAME=Clothianidin
RETENTION_TIME=2.767634
PRECURSOR_MZ=250.0162
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
113.01702 68898.0
131.96729 1556136.0
146.97801 24619.0
168.04659 701063.0
169.05435 2394222.0
172.98125 33776.0
174.9729 46060.0
203.01552 30320.0
204.02304 121736.0
206.01546 199604.0
220.01871 34828.0
250.01668 782407.0
END IONS

BEGIN IONS
SCANNUMBER=4651
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C13H13N4O2ClS
INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
INCHI=
SMILES=N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}
NUM_PEAKS=14
COMPOUND_NAME=Cyazofamid
RETENTION_TIME=6.824718
PRECURSOR_MZ=325.0526
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
108.01175 7160721.0
216.03249 215458.0
217.0407 634975.0
218.0482 106134.0
225.11369 156877.0
226.12143 91884.0
233.06017 429313.0
251.07034 448093.0
251.10664 310661.0
261.09036 1553497.0
279.10236 522333.0
325.052 1817226.0
325.14325 121241.0
325.23611 85648.0
END IONS

BEGIN IONS
SCANNUMBER=2873
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C13H9N4OCl2F3S
INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N
INCHI=
SMILES=N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}
NUM_PEAKS=11
COMPOUND_NAME=Ethiprole
RETENTION_TIME=5.828761
PRECURSOR_MZ=396.991
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
212.94865 522963.0
227.9595 466048.0
240.95441 720208.0
254.9706 13822754.0
263.97287 158454.0
271.93167 238242.0
288.95517 162603.0
288.96835 478467.0
315.97946 548987.0
323.93817 233169.0
350.94952 1933706.0
END IONS

BEGIN IONS
SCANNUMBER=3176
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C13H18O5S
INCHIKEY=IRCMYGHHKLLGHV-GFCCVEGCSA-N
INCHI=
SMILES=CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}
NUM_PEAKS=10
COMPOUND_NAME=Ethofumesate
RETENTION_TIME=6.01901
PRECURSOR_MZ=287.0957
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
121.06523 2086509.0
149.09618 158152.0
161.0601 278315.0
162.0676 51729.0
163.07561 321436.0
179.07047 102226.0
241.05281 803837.0
259.06424 3450423.0
277.07498 105295.0
287.09497 1000737.0
END IONS

BEGIN IONS
SCANNUMBER=4022
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H17N3OS
INCHIKEY=LMVPQMGRYSRMIW-KRWDZBQOSA-N
INCHI=
SMILES=CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}
NUM_PEAKS=23
COMPOUND_NAME=Fenamidone
RETENTION_TIME=6.626915
PRECURSOR_MZ=312.1172
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
92.0498 32114948.0
103.05439 9639649.0
104.04984 654872.0
118.05279 339058.0
120.081 4707760.0
124.07605 564026.0
133.06364 333596.0
133.07642 2035568.0
134.07159 10042268.0
150.02492 4123380.0
158.07153 1565433.0
161.07108 557286.0
165.04834 2679578.0
170.09679 350930.0
194.09637 1767185.0
195.09152 465030.0
206.08372 504328.0
207.06779 429040.0
211.12321 535099.0
219.09235 850480.0
221.0947 1138537.0
236.11884 5452674.0
237.04855 688489.0
END IONS

BEGIN IONS
SCANNUMBER=3428
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H4N4OCl2F6S
INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
INCHI=
SMILES=N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}
NUM_PEAKS=44
COMPOUND_NAME=Fipronil
RETENTION_TIME=6.367518
PRECURSOR_MZ=436.9474
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.96982 4313.0
113.00444 3712.0
113.98832 5133.0
139.99144 7362.0
212.94781 4882.0
221.00912 225249.0
227.95949 26131.0
228.96689 57334.0
229.97443 5477.0
238.95135 20431.0
239.95872 31698.0
240.95441 5173.0
246.00426 38514.0
246.98785 4361.0
249.00337 20177.0
252.98164 49955.0
253.96179 34002.0
254.96948 369569.0
255.97771 5120.0
256.92007 8581.0
257.96988 6310.0
258.00436 15884.0
262.96518 141114.0
263.94986 4319.0
264.95398 10810.0
265.00839 13074.0
266.97012 5374.0
270.00439 13928.0
270.92358 71148.0
277.9621 52537.0
280.97632 110429.0
281.98138 13157.0
284.00772 9139.0
285.01489 32296.0
287.96118 3855.0
289.97687 181252.0
305.97165 38958.0
314.97189 30271.0
315.97946 17897.0
319.98468 18911.0
332.98279 23894.0
341.94772 7327.0
350.94775 6206.0
367.95102 6446.0
END IONS

BEGIN IONS
SCANNUMBER=3663
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H13N3O2F4S
INCHIKEY=IANUJLZYFUDJIH-UHFFFAOYSA-N
INCHI=
SMILES=Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Flufenacet
RETENTION_TIME=6.476889
PRECURSOR_MZ=364.0744
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
124.05603 201655.0
152.0509 5487354.0
152.08713 528888.0
194.09782 19271964.0
364.07422 2107439.0
END IONS

BEGIN IONS
SCANNUMBER=7986
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H21N2O2ClS
INCHIKEY=XGWIJUOSCAQSSV-XHDPSFHLSA-N
INCHI=
SMILES=CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}
NUM_PEAKS=18
COMPOUND_NAME=Hexythiazox
RETENTION_TIME=7.46046
PRECURSOR_MZ=353.1096
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
115.0543 1419536.0
116.06212 1728574.0
117.05739 141175.0
125.01533 77703.0
132.08089 464129.0
133.06488 142255.0
133.08878 1059309.0
140.04968 116606.0
141.05769 118308.0
143.06068 285902.0
151.03107 3098662.0
153.03435 252766.0
159.06828 444319.0
168.05769 6763262.0
176.02615 779438.0
194.03688 1165217.0
210.01369 101590.0
228.02509 203533.0
END IONS

BEGIN IONS
SCANNUMBER=6090
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H14N2O2S
INCHIKEY=XIGAUIHYSDTJHW-UHFFFAOYSA-N
INCHI=
SMILES=O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}
NUM_PEAKS=10
COMPOUND_NAME=Mefenacet
RETENTION_TIME=7.143147
PRECURSOR_MZ=299.0857
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 4904942.0
93.07003 396728.0
95.04928 309109.0
103.05439 240325.0
105.05748 315163.0
118.06553 748880.0
120.081 20302168.0
136.02161 2145909.0
148.0759 2833957.0
152.01669 272045.0
END IONS

BEGIN IONS
SCANNUMBER=1880
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H13NO7S
INCHIKEY=KPUREKXXPHOJQT-UHFFFAOYSA-N
INCHI=
SMILES=O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}
NUM_PEAKS=21
COMPOUND_NAME=Mesotrione
RETENTION_TIME=4.438974
PRECURSOR_MZ=340.0492
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
92.0498 20384.0
94.02896 22521.0
95.01298 42541.0
104.01339 1414098.0
107.0131 68271.0
108.02079 22960.0
111.04435 27776.0
119.01284 29585.0
122.02398 38301.0
136.03949 15704.0
154.97983 175640.0
166.0137 179306.0
170.00336 47194.0
182.0032 34021.0
214.06305 78325.0
216.00862 81842.0
227.99644 875193.0
260.02258 25724.0
275.03772 37760.0
293.04776 19676.0
294.05606 18376.0
END IONS

BEGIN IONS
SCANNUMBER=2365
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H21N5OS
INCHIKEY=DDUIUBPJPOKOMV-UHFFFAOYSA-N
INCHI=
SMILES=COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}
NUM_PEAKS=15
COMPOUND_NAME=Methoprotryne
RETENTION_TIME=4.953537
PRECURSOR_MZ=272.1545
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.03273 1224280.0
103.03277 469421.0
108.05575 1098439.0
116.0279 2387399.0
125.0825 7238442.0
150.07768 1073510.0
152.09319 544524.0
156.03424 386143.0
156.05936 523005.0
158.04967 579874.0
170.04977 30639952.0
198.08067 12326767.0
212.09639 2176296.0
230.10741 452827.0
240.1284 1276547.0
END IONS

BEGIN IONS
SCANNUMBER=1932
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C8H14N4OS
INCHIKEY=FOXFZRUHNHCZPX-UHFFFAOYSA-N
INCHI=
SMILES=CSc1nnc(c(=O)n1N)C(C)(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}
NUM_PEAKS=62
COMPOUND_NAME=Metribuzin
RETENTION_TIME=4.458099
PRECURSOR_MZ=215.0965
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.08886 22454.0
87.00137 169483.0
88.00926 84542.0
89.01718 426359.0
95.06072 92527.0
96.04461 50118.0
97.06514 96987.0
98.05901 20223.0
99.09205 39234.0
104.02791 100681.0
108.06841 101836.0
109.07641 56085.0
110.06014 53533.0
110.08431 26239.0
114.03733 55997.0
114.99636 118244.0
115.0202 36933.0
116.01549 91102.0
117.01186 22228.0
123.05569 75674.0
123.07951 19671.0
124.06344 40346.0
124.08718 18832.0
125.07124 54613.0
125.0825 115086.0
126.10277 28501.0
129.03598 19818.0
130.03105 252134.0
131.0276 22354.0
131.03888 1631897.0
139.03265 27241.0
139.09824 52072.0
140.04034 101100.0
141.03566 33429.0
141.04825 19469.0
143.06389 91872.0
144.03552 36694.0
145.05458 227341.0
147.91982 56049.0
147.93188 52360.0
147.93575 42677.0
147.94106 55028.0
153.07755 94895.0
154.04378 27710.0
155.05132 25496.0
155.06427 49916.0
156.05936 708006.0
157.04344 120558.0
157.05453 30768.0
168.02261 18988.0
170.07477 29338.0
171.05882 968992.0
171.07022 30976.0
171.08282 34546.0
172.07808 172693.0
173.50877 74710.0
182.03879 33707.0
183.04619 29308.0
184.05394 333698.0
186.08231 47791.0
187.10153 1851092.0
215.09644 112225.0
END IONS

BEGIN IONS
SCANNUMBER=2407
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5S
INCHIKEY=AAEVYOVXGOFMJO-UHFFFAOYSA-N
INCHI=
SMILES=CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}
NUM_PEAKS=15
COMPOUND_NAME=Prometryne
RETENTION_TIME=4.990861
PRECURSOR_MZ=242.1439
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 4457818.0
91.03273 8009682.0
96.05572 6069758.0
102.03746 367626.0
110.04619 4165152.0
110.0716 444450.0
113.0825 1093208.0
116.0279 11189147.0
138.07761 4951850.0
144.05917 3781341.0
158.04646 408855.0
158.04967 34215304.0
173.50693 425480.0
186.08095 16656961.0
200.09659 2036050.0
END IONS

BEGIN IONS
SCANNUMBER=8415
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C19H25N2OClS
INCHIKEY=DWFZBUWUXWZWKD-UHFFFAOYSA-N
INCHI=
SMILES=O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Pyridaben
RETENTION_TIME=7.556859
PRECURSOR_MZ=365.1459
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
147.11726 1746679.0
309.0834 39061400.0
365.14478 6893662.0
END IONS

BEGIN IONS
SCANNUMBER=1608
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C8H15N5S
INCHIKEY=MGLWZSOBALDPEK-UHFFFAOYSA-N
INCHI=
SMILES=CCN=c1nc(SC)[nH]c(=NCC)[nH]1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}
NUM_PEAKS=12
COMPOUND_NAME=Simetryn
RETENTION_TIME=3.75983
PRECURSOR_MZ=214.1124
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.03273 299056.0
96.05597 10435853.0
102.03746 159989.0
113.0825 349517.0
116.0279 6039216.0
124.08718 4340512.0
138.07761 424357.0
144.05917 2698291.0
158.04967 123923.0
166.10905 576911.0
186.08095 411980.0
214.11266 506708.0
END IONS

BEGIN IONS
SCANNUMBER=2110
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H10N4O3Cl2F2S
INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N
INCHI=
SMILES=Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}
NUM_PEAKS=48
COMPOUND_NAME=Sulfentrazone
RETENTION_TIME=4.825635
PRECURSOR_MZ=386.99
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
92.03084 36986.0
109.9793 24541.0
111.99506 13105.0
127.99009 18850.0
136.99023 73690.0
139.00583 127950.0
145.95616 142592.0
146.00066 61013.0
146.96414 17631.0
149.04001 58665.0
155.00107 516575.0
157.95639 179021.0
163.96677 638082.0
172.96719 294246.0
173.50693 15383.0
173.95125 25670.0
173.97466 222766.0
175.96661 26415.0
178.01723 464585.0
180.03255 13838.0
182.01176 108423.0
186.98276 774653.0
190.97755 43534.0
198.94617 336099.0
200.96233 30494.0
212.00275 22753.0
213.9933 128858.0
218.9523 26640.0
221.02235 12118.0
222.03113 12834.0
223.03876 132014.0
226.96516 14865.0
232.00861 308335.0
245.96388 122236.0
246.97118 31675.0
256.99966 41655.0
258.00772 138182.0
271.01935 68960.0
272.02798 110904.0
273.035 1123625.0
274.04276 16257.0
279.98544 298347.0
286.99054 64325.0
287.99789 19349.0
289.03033 15241.0
306.99692 72556.0
308.00412 68794.0
336.99271 19232.0
END IONS

BEGIN IONS
SCANNUMBER=2407
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H19N5S
INCHIKEY=IROINLKCQGIITA-UHFFFAOYSA-N
INCHI=
SMILES=CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}
NUM_PEAKS=15
COMPOUND_NAME=Terbutryn
RETENTION_TIME=4.990861
PRECURSOR_MZ=242.1439
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.05116 4457818.0
91.03273 8009682.0
96.05572 6069758.0
102.03746 367626.0
110.04619 4165152.0
110.0716 444450.0
113.0825 1093208.0
116.0279 11189147.0
138.07761 4951850.0
144.05917 3781341.0
158.04646 408855.0
158.04967 34215304.0
173.50693 425480.0
186.08095 16656961.0
200.09659 2036050.0
END IONS

BEGIN IONS
SCANNUMBER=1232
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H7N3S
INCHIKEY=WJCNZQLZVWNLKY-UHFFFAOYSA-N
INCHI=
SMILES=c1scc(n1)c1nc2c([nH]1)cccc2
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}
NUM_PEAKS=7
COMPOUND_NAME=Thiabendazole
RETENTION_TIME=2.44406
PRECURSOR_MZ=202.0437
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
92.0498 482307.0
131.06062 3699935.0
143.06068 408061.0
158.07153 301732.0
170.07179 139529.0
175.03255 9873992.0
202.04396 3731232.0
END IONS

BEGIN IONS
SCANNUMBER=1685
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C10H9N4ClS
INCHIKEY=HOKKPVIRMVDYPB-UHFFFAOYSA-N
INCHI=
SMILES=N#CN=C1SCCN1Cc1ccc(nc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}
NUM_PEAKS=6
COMPOUND_NAME=Thiacloprid
RETENTION_TIME=4.159843
PRECURSOR_MZ=253.0315
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
90.03403 1177314.0
91.04182 256154.0
98.99973 1052050.0
108.0446 146293.0
126.01085 11655971.0
144.02113 633179.0
END IONS

BEGIN IONS
SCANNUMBER=1108
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C8H10N5O3ClS
INCHIKEY=NWWZPOKUUAIXIW-UHFFFAOYSA-N
INCHI=
SMILES=CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}
NUM_PEAKS=10
COMPOUND_NAME=Thiamethoxam
RETENTION_TIME=2.35524
PRECURSOR_MZ=292.0273
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
131.96729 856494.0
174.9729 61417.0
180.04681 65222.0
181.0547 129376.0
210.05699 499700.0
211.06477 3262623.0
245.02655 33196.0
246.0343 359117.0
248.02554 112237.0
292.02722 584625.0
END IONS

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

BEGIN IONS
SCANNUMBER=2801
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H12N2OCl2
INCHIKEY=NHOWDZOIZKMVAI-KRWDZBQOSA-N
INCHI=
SMILES=Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}
NUM_PEAKS=60
COMPOUND_NAME=Fenarimol
RETENTION_TIME=6.876775
PRECURSOR_MZ=331.0412
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
129.01041 62692.0
138.99483 4713270.0
139.00581 348352.0
140.02657 87193.0
149.01559 101793.0
156.06877 160067.0
157.07619 145321.0
160.97346 447898.0
161.97681 363570.0
164.0265 120667.0
165.07053 109460.0
178.07843 118150.0
183.0555 74353.0
184.06332 56066.0
185.07138 63091.0
189.07033 2498508.0
192.02161 92048.0
192.04518 47251.0
199.0313 150848.0
200.03886 96007.0
203.07297 92058.0
204.08092 678200.0
205.06487 253030.0
205.08929 197254.0
206.07339 64967.0
212.03918 81877.0
216.08105 187436.0
217.06558 157687.0
219.0323 135275.0
220.0406 48463.0
223.03162 1274143.0
224.03886 340107.0
225.04663 54849.0
231.0923 53552.0
232.07594 380360.0
232.09967 52199.0
232.99239 244669.0
233.08405 997290.0
235.00783 124586.0
238.04195 729158.0
240.05751 690775.0
241.04176 517674.0
241.06586 115853.0
242.08463 143951.0
243.09258 198185.0
250.04214 378960.0
251.0031 434485.0
251.02657 76166.0
251.05006 585923.0
252.03401 1565574.0
259.00827 2379846.0
259.08661 47950.0
266.03717 318342.0
267.04504 216878.0
267.06848 215642.0
268.05276 3869425.0
276.03445 91579.0
277.0527 143152.0
278.06161 515869.0
279.06857 114232.0
END IONS

BEGIN IONS
SCANNUMBER=3202
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C19H17N4Cl
INCHIKEY=RQDJADAKIFFEKQ-IBGZPJMESA-N
INCHI=
SMILES=N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}
NUM_PEAKS=9
COMPOUND_NAME=Fenbuconazole
RETENTION_TIME=7.045859
PRECURSOR_MZ=337.1223
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 491858.0
91.05441 1708709.0
103.05439 763259.0
125.01532 31583906.0
128.062 614101.0
129.07021 1018109.0
139.0309 716816.0
155.06064 335216.0
163.0309 736285.0
END IONS

BEGIN IONS
SCANNUMBER=3422
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H8N5OCl2F
INCHIKEY=IJJVMEJXYNJXOJ-UHFFFAOYSA-N
INCHI=
SMILES=Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}
NUM_PEAKS=22
COMPOUND_NAME=Fluquinconazole
RETENTION_TIME=7.093534
PRECURSOR_MZ=376.0173
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
108.02471 848273.0
123.99523 983397.0
126.03514 85852.0
158.97679 294325.0
163.03033 1264696.0
181.04097 120423.0
195.05714 105799.0
243.01224 134077.0
244.01985 783328.0
251.97818 94741.0
272.01474 3792436.0
278.98978 1325774.0
279.97287 100928.0
287.02576 171499.0
306.98392 7738432.0
313.02911 148350.0
314.03632 96754.0
324.99539 291864.0
331.97888 91552.0
339.01056 449848.0
349.00613 731296.0
349.98984 271485.0
END IONS

BEGIN IONS
SCANNUMBER=1408
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H13N3OF2
INCHIKEY=JWUCHKBSVLQQCO-INIZCTEOSA-N
INCHI=
SMILES=Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}
NUM_PEAKS=11
COMPOUND_NAME=Flutriafol
RETENTION_TIME=5.240544
PRECURSOR_MZ=302.1111
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
109.04492 5549990.0
113.03991 603136.0
123.02199 197823.0
123.02419 14667272.0
123.03517 2231147.0
137.03973 187845.0
165.06996 216662.0
194.05283 196543.0
195.06081 577107.0
214.05884 311976.0
215.0668 353163.0
END IONS

BEGIN IONS
SCANNUMBER=1202
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H8N2O
INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N
INCHI=
SMILES=c1coc(c1)c1nc2c([nH]1)cccc2
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}
NUM_PEAKS=15
COMPOUND_NAME=Fuberidazole
RETENTION_TIME=2.456748
PRECURSOR_MZ=185.0715
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
92.0498 2714348.0
103.05439 924742.0
118.05279 1356359.0
119.06059 1561269.0
128.04956 416024.0
129.04501 934098.0
129.05762 1711080.0
130.06528 5627980.0
131.06062 2006719.0
142.05298 1703655.0
143.06068 769483.0
155.06064 2222038.0
156.06877 35950644.0
157.07619 39653584.0
185.0714 6790632.0
END IONS

BEGIN IONS
SCANNUMBER=1619
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H18N3OCl
INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
INCHI=
SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}
NUM_PEAKS=4
COMPOUND_NAME=Cyproconazole_1
RETENTION_TIME=6.138374
PRECURSOR_MZ=292.122
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 111896.0
125.01532 6537308.0
138.99483 329090.0
139.00581 166501.0
END IONS

BEGIN IONS
SCANNUMBER=1786
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H18N3OCl
INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
INCHI=
SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}
NUM_PEAKS=4
COMPOUND_NAME=Cyproconazole_2
RETENTION_TIME=6.36811
PRECURSOR_MZ=292.1225
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 144933.0
125.01532 8553550.0
138.99483 403028.0
139.00581 198856.0
END IONS

BEGIN IONS
SCANNUMBER=2657
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H19N3OCl2
INCHIKEY=URDNHJIVMYZFRT-UHFFFAOYSA-N
INCHI=
SMILES=Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}
NUM_PEAKS=11
COMPOUND_NAME=Diclobutrazol
RETENTION_TIME=6.830443
PRECURSOR_MZ=328.0983
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
122.99965 485826.0
125.01532 529574.0
137.01562 496542.0
158.97626 45675696.0
164.03891 599051.0
172.9556 1689517.0
172.99223 1044544.0
174.97104 486149.0
186.97108 498843.0
190.96622 746907.0
199.00793 579087.0
END IONS

BEGIN IONS
SCANNUMBER=4342
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C19H17N3O3Cl2
INCHIKEY=BQYJATMQXGBDHF-UHFFFAOYSA-N
INCHI=
SMILES=CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}
NUM_PEAKS=13
COMPOUND_NAME=Difenoconazole
RETENTION_TIME=7.351549
PRECURSOR_MZ=406.0727
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
129.07021 341601.0
139.00626 338485.0
141.01048 334473.0
152.06247 924840.0
153.07042 500230.0
181.06517 598188.0
187.03149 1315167.0
188.03915 3752594.0
215.02702 454036.0
216.03418 363614.0
223.00838 2665156.0
251.0031 32513990.0
264.98291 3756956.0
END IONS

BEGIN IONS
SCANNUMBER=3119
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H17N3OCl2
INCHIKEY=FBOUIAKEJMZPQG-CQSZACIVSA-N
INCHI=
SMILES=Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}
NUM_PEAKS=52
COMPOUND_NAME=Diniconazole
RETENTION_TIME=6.999194
PRECURSOR_MZ=326.0832
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
87.0807 115189.0
110.0716 52760.0
123.00002 65949.0
136.00755 116731.0
137.01562 125799.0
141.07028 87788.0
143.08594 53581.0
145.0649 52799.0
148.08749 54447.0
150.02344 61653.0
153.07042 57255.0
154.07816 75541.0
158.97679 4013011.0
162.0233 223821.0
164.03891 43958.0
165.01022 141964.0
166.0183 79777.0
169.10155 324107.0
170.97658 348553.0
172.95621 929271.0
172.96719 160833.0
172.99223 196389.0
175.0313 83110.0
176.03931 389366.0
179.02609 125863.0
180.03384 98155.0
182.07175 55824.0
182.97643 126111.0
184.99236 46623.0
185.98766 43685.0
189.0215 81465.0
189.04662 463062.0
190.02985 105876.0
191.02502 124599.0
193.04185 237565.0
196.99208 133380.0
203.03725 47288.0
203.06287 40626.0
204.07076 337511.0
205.01678 42726.0
207.0574 131489.0
209.9998 62865.0
216.03247 187324.0
217.0407 287524.0
224.01547 69804.0
230.04839 54464.0
234.04297 67828.0
240.0096 86885.0
252.00932 126391.0
264.0097 43206.0
270.01987 48934.0
278.02554 102202.0
END IONS

BEGIN IONS
SCANNUMBER=3124
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H13N3OClF
INCHIKEY=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
INCHI=
SMILES=Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}
NUM_PEAKS=12
COMPOUND_NAME=Epoxiconazole
RETENTION_TIME=6.999194
PRECURSOR_MZ=330.0806
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05464 783917.0
101.03878 454726.0
113.01572 623551.0
113.04023 604178.0
119.04978 1591248.0
121.04307 362239.0
121.04521 27069946.0
123.02455 5942544.0
123.03517 2030362.0
129.04501 7068444.0
138.99483 468356.0
141.01048 1219612.0
END IONS

BEGIN IONS
SCANNUMBER=2581
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H15N3O2Cl2
INCHIKEY=DWRKFAJEBUWTQM-UHFFFAOYSA-N
INCHI=
SMILES=CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}
NUM_PEAKS=10
COMPOUND_NAME=Etaconazole
RETENTION_TIME=6.802904
PRECURSOR_MZ=328.0626
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
122.99965 480348.0
125.01532 599928.0
137.01562 455760.0
158.97626 39434140.0
164.03891 610435.0
172.9556 1469728.0
172.99223 970218.0
174.97166 597883.0
190.96622 527039.0
199.00793 567443.0
END IONS

BEGIN IONS
SCANNUMBER=1043
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H19N3O
INCHIKEY=BBXXLROWFHWFQY-UHFFFAOYSA-N
INCHI=
SMILES=CCCCc1c(O)nc(=NCC)[nH]c1C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}
NUM_PEAKS=32
COMPOUND_NAME=Ethirimol
RETENTION_TIME=2.246086
PRECURSOR_MZ=210.1608
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
93.07027 325229.0
95.06072 869968.0
95.08585 891568.0
96.0446 781962.0
97.03999 1008744.0
98.06031 16588468.0
105.07019 215544.0
107.07314 1858556.0
109.0761 345145.0
110.06044 242964.0
110.0716 341679.0
110.09671 170712.0
111.07922 353713.0
112.11221 261603.0
114.06642 269861.0
120.081 391118.0
122.07138 761007.0
122.08405 230087.0
122.09672 693029.0
123.05569 456004.0
124.06344 347297.0
138.06627 3057256.0
139.07446 2046408.0
140.10709 14705233.0
150.10286 1256237.0
152.08211 570565.0
165.10242 2897067.0
166.09755 407251.0
167.10577 1091732.0
182.12912 2661313.0
193.13402 1554662.0
210.15997 2414378.0
END IONS

BEGIN IONS
SCANNUMBER=2543
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C14H17N3OCl2
INCHIKEY=STMIIPIFODONDC-AWEZNQCLSA-N
INCHI=
SMILES=CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}
NUM_PEAKS=16
COMPOUND_NAME=Hexaconazole
RETENTION_TIME=6.793731
PRECURSOR_MZ=314.0833
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
115.05463 149487.0
123.00002 104704.0
125.0157 1580755.0
129.01041 156034.0
136.00755 162737.0
139.00626 458884.0
146.97656 554008.0
149.01559 424582.0
150.02344 1003022.0
153.01047 351412.0
158.97679 7629371.0
170.97658 545468.0
172.99223 112377.0
174.97166 740773.0
184.99236 690533.0
188.98734 151249.0
END IONS

BEGIN IONS
SCANNUMBER=3476
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C18H24N3OCl
INCHIKEY=QTYCMDBMOLSEAM-UHFFFAOYSA-N
INCHI=
SMILES=CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}
NUM_PEAKS=18
COMPOUND_NAME=Ipconazole
RETENTION_TIME=7.112235
PRECURSOR_MZ=334.1694
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 79221.0
95.08585 152078.0
109.10148 351087.0
115.05463 110112.0
116.06245 125067.0
125.01532 7756546.0
128.06239 168573.0
130.078 83461.0
139.03134 219182.0
142.07797 176298.0
149.01559 120448.0
151.03107 544953.0
155.06064 99629.0
156.09335 164234.0
163.0309 672001.0
165.04663 173374.0
177.04655 269267.0
191.06258 291856.0
END IONS

BEGIN IONS
SCANNUMBER=3161
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H22N3OCl
INCHIKEY=XWPZUHJBOLQNMN-UHFFFAOYSA-N
INCHI=
SMILES=OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}
NUM_PEAKS=13
COMPOUND_NAME=Metconazole
RETENTION_TIME=7.017605
PRECURSOR_MZ=320.1538
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
95.08585 468079.0
107.08563 155599.0
125.01532 7873925.0
128.06239 109318.0
139.0309 414801.0
141.07028 83342.0
142.07797 413140.0
151.03107 437268.0
156.09335 90865.0
163.0309 398692.0
165.04663 82686.0
177.04655 645875.0
191.06258 194319.0
END IONS

BEGIN IONS
SCANNUMBER=1883
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H12N2OClF
INCHIKEY=SAPGTCDSBGMXCD-KRWDZBQOSA-N
INCHI=
SMILES=Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}
NUM_PEAKS=59
COMPOUND_NAME=Nuarimol
RETENTION_TIME=6.452959
PRECURSOR_MZ=315.0705
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
113.03991 15277.0
123.02419 689099.0
123.03554 68936.0
128.04956 14564.0
129.01041 14843.0
133.0451 22041.0
138.99483 1332636.0
139.00581 94456.0
140.02657 19300.0
146.06032 14189.0
148.05606 39683.0
149.01559 14981.0
155.06064 19858.0
156.06824 55221.0
157.07619 36997.0
164.0265 18608.0
175.06673 21221.0
176.05058 19072.0
177.06996 49682.0
183.0555 30209.0
183.06081 88118.0
184.06332 19768.0
184.06868 59202.0
196.06854 97299.0
197.07671 61139.0
203.0621 35166.0
204.06998 19803.0
204.08092 49291.0
205.06487 29754.0
207.06059 882384.0
208.0686 634275.0
209.07669 25592.0
217.0218 165488.0
219.03754 41019.0
222.07198 384808.0
223.03162 30017.0
223.0799 43854.0
224.08748 416242.0
225.07111 247098.0
225.09467 22048.0
231.03761 14704.0
232.07594 99246.0
234.07179 197210.0
235.032 192527.0
235.05521 28642.0
235.07939 264307.0
236.06332 486776.0
242.08463 14147.0
243.03766 1030291.0
250.06654 105369.0
251.07462 143926.0
251.0981 73184.0
252.08234 1413294.0
260.06421 35847.0
261.08243 111553.0
262.0907 121243.0
263.09796 32958.0
269.04013 16405.0
270.04846 16960.0
END IONS

BEGIN IONS
SCANNUMBER=1764
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H20N3OCl
INCHIKEY=RMOGWMIKYWRTKW-UONOGXRCSA-N
INCHI=
SMILES=OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}
NUM_PEAKS=22
COMPOUND_NAME=Paclobutrazol
RETENTION_TIME=6.358851
PRECURSOR_MZ=294.1362
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
87.0807 394679.0
89.03882 144548.0
91.05441 100589.0
95.04928 72012.0
102.04659 60868.0
103.05439 512214.0
113.0154 191248.0
115.0543 61507.0
116.06211 61856.0
125.01532 6037114.0
126.01882 85997.0
127.01254 4019573.0
129.07021 226797.0
130.078 602958.0
137.01562 331896.0
139.0309 780894.0
140.99162 137268.0
141.00285 65567.0
141.01048 108664.0
151.03107 202825.0
165.04663 986782.0
173.50876 86407.0
END IONS

BEGIN IONS
SCANNUMBER=2459
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C13H15N3Cl2
INCHIKEY=WKBPZYKAUNRMKP-JTQLQIEISA-N
INCHI=
SMILES=CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Penconazole
RETENTION_TIME=6.747501
PRECURSOR_MZ=284.0724
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
102.04659 746383.0
122.99965 1405085.0
137.01562 2859486.0
158.97626 62049868.0
172.99223 3885430.0
END IONS

BEGIN IONS
SCANNUMBER=3131
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H17N3O2Cl2
INCHIKEY=STJLVHWMYQXCPB-UHFFFAOYSA-N
INCHI=
SMILES=CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Propiconazole
RETENTION_TIME=6.999194
PRECURSOR_MZ=342.0777
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
122.99965 303053.0
158.97626 24240670.0
172.9556 1323126.0
186.97108 391981.0
190.96622 431621.0
END IONS

BEGIN IONS
SCANNUMBER=2993
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H22N3OCl
INCHIKEY=PXMNMQRDXWABCY-INIZCTEOSA-N
INCHI=
SMILES=Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}
NUM_PEAKS=15
COMPOUND_NAME=Tebuconazole
RETENTION_TIME=6.933391
PRECURSOR_MZ=308.1532
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 78455.0
103.05439 150981.0
115.0543 806550.0
116.06211 1104744.0
125.01532 7312966.0
129.07021 192428.0
130.078 394675.0
133.06488 89665.0
137.01562 81241.0
139.0309 552019.0
143.06068 143813.0
144.09352 109186.0
151.03107 2225088.0
165.04663 474739.0
179.0621 93619.0
END IONS

BEGIN IONS
SCANNUMBER=1845
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C13H11N3OCl2F4
INCHIKEY=LQDARGUHUSPFNL-QMMMGPOBSA-N
INCHI=
SMILES=Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}
NUM_PEAKS=6
COMPOUND_NAME=Tetraconazole
RETENTION_TIME=6.434036
PRECURSOR_MZ=372.0302
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
115.05463 210733.0
149.01559 493803.0
150.02344 1143618.0
158.97679 15780315.0
176.96693 301907.0
184.99236 249943.0
END IONS

BEGIN IONS
SCANNUMBER=2640
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C15H15N3OClF3
INCHIKEY=HSMVPDGQOIQYSR-UHFFFAOYSA-N
INCHI=
SMILES=CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'}
NUM_PEAKS=2
COMPOUND_NAME=Triflumizole
RETENTION_TIME=6.821252
PRECURSOR_MZ=346.094
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
278.05542 29552484.0
346.09351 955540.0
END IONS

BEGIN IONS
SCANNUMBER=2549
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C17H20N3OCl
INCHIKEY=PPDBOQMNKNNODG-QGZVFWFLSA-N
INCHI=
SMILES=OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}
NUM_PEAKS=59
COMPOUND_NAME=Triticonazole
RETENTION_TIME=6.793731
PRECURSOR_MZ=318.1369
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03882 57349.0
91.05464 43853.0
95.04953 68354.0
95.08585 78735.0
105.04505 52373.0
105.07019 44975.0
109.06509 75668.0
109.10148 51915.0
113.01572 53023.0
115.05463 68376.0
123.0806 45319.0
124.08866 67815.0
125.0157 4347652.0
127.01254 310325.0
128.06239 303332.0
130.078 46406.0
138.99483 44710.0
139.03134 105057.0
141.0033 76537.0
141.01048 71845.0
141.07028 162099.0
142.07797 64263.0
145.0649 84426.0
149.01559 164192.0
150.97079 108504.0
151.01263 78052.0
151.03107 81877.0
152.0202 168874.0
152.06247 59642.0
153.06992 138585.0
154.07816 168480.0
155.00728 52088.0
155.06064 174636.0
155.07307 63253.0
155.08603 105852.0
156.09389 497246.0
160.97346 52002.0
161.97681 59631.0
162.0233 93274.0
162.97058 1449389.0
163.0309 743940.0
165.04663 51233.0
165.06996 567265.0
166.07343 191274.0
167.0768 126513.0
167.08606 45824.0
174.97041 93433.0
175.0313 553302.0
176.03931 76155.0
177.04655 73758.0
178.96568 128779.0
181.10179 157033.0
185.07611 76498.0
188.98663 142622.0
189.04662 686868.0
189.05568 66741.0
190.04179 48399.0
191.06258 581232.0
196.12456 74697.0
END IONS

BEGIN IONS
SCANNUMBER=3229
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C43H69NO10
INCHIKEY=KWVYSEWJJXXTEZ-GDMNSMANSA-N
INCHI=
SMILES=CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}
NUM_PEAKS=21
COMPOUND_NAME=Spinetoram L
RETENTION_TIME=6.970665
PRECURSOR_MZ=760.5021
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.06505 76410.0
87.04429 159491.0
95.04928 101292.0
97.06514 990457.0
98.09655 3217928.0
99.04415 293676.0
99.08067 604833.0
101.06004 88798.0
111.04435 94328.0
115.0755 369305.0
124.11241 164399.0
125.05997 306356.0
127.07556 185334.0
142.12299 6861919.0
157.08623 113064.0
160.13321 150610.0
169.10155 133452.0
173.50752 93996.0
183.11732 117521.0
211.11166 121662.0
213.09132 89441.0
END IONS

BEGIN IONS
SCANNUMBER=3373
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C49H75NO13
INCHIKEY=GCKZANITAMOIAR-XWVCPFKXSA-N
INCHI=
SMILES=CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}
NUM_PEAKS=11
COMPOUND_NAME=Emamectin benzoate
RETENTION_TIME=6.999389
PRECURSOR_MZ=886.5328
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
95.04928 292923.0
98.06031 268499.0
108.08107 688810.0
109.10148 229513.0
114.0916 233366.0
119.08569 201386.0
123.11689 375128.0
126.09174 1876739.0
140.10709 213152.0
158.11794 18414448.0
173.50876 230972.0
END IONS

BEGIN IONS
SCANNUMBER=1283
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C20H33NO
INCHIKEY=RYAUSSKQMZRMAI-ALOPSCKCSA-N
INCHI=
SMILES=CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}
NUM_PEAKS=14
COMPOUND_NAME=Fenpropimorph
RETENTION_TIME=4.613603
PRECURSOR_MZ=304.2642
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 1025363.0
98.09655 5764430.0
102.09142 427096.0
105.0699 3838997.0
107.08563 608609.0
116.10709 2962134.0
117.06997 1187727.0
119.08569 5923314.0
130.1226 4460902.0
132.09351 5501752.0
145.10147 350602.0
147.11678 29169826.0
161.13254 881881.0
304.26379 2555976.0
END IONS

BEGIN IONS
SCANNUMBER=4501
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C21H24O4Cl2
INCHIKEY=DTDSAWVUFPGDMX-UHFFFAOYSA-N
INCHI=
SMILES=CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Spirodiclofen
RETENTION_TIME=7.279784
PRECURSOR_MZ=411.1127
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
313.03357 548684.0
313.03952 12618725.0
411.11246 2380661.0
END IONS

BEGIN IONS
SCANNUMBER=2899
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C41H65NO10
INCHIKEY=SRJQTHAZUNRMPR-SFGMUSMWSA-N
INCHI=
SMILES=CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}
NUM_PEAKS=24
COMPOUND_NAME=Spinosad
RETENTION_TIME=6.884336
PRECURSOR_MZ=732.4695
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
85.06505 290872.0
95.08585 281431.0
97.06514 4107321.0
98.09655 11811636.0
99.04415 1980639.0
99.08067 1702591.0
101.05976 1777858.0
113.05991 355791.0
115.0755 428942.0
124.11241 549097.0
125.05997 1372437.0
129.09106 504378.0
142.12299 24420248.0
145.08598 799808.0
155.08551 1085827.0
157.08623 650576.0
160.13321 457492.0
169.10155 538427.0
173.50937 310025.0
183.08075 246373.0
197.09599 753984.0
199.07574 416158.0
201.0916 354498.0
225.09103 339682.0
END IONS

BEGIN IONS
SCANNUMBER=1978
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C21H27NO5
INCHIKEY=CLSVJBIHYWPGQY-UHFFFAOYSA-N
INCHI=
SMILES=CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}
NUM_PEAKS=25
COMPOUND_NAME=Spirotetramat
RETENTION_TIME=6.637813
PRECURSOR_MZ=374.1972
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
117.07031 3145654.0
119.08569 1788706.0
131.08598 559926.0
143.08594 1443391.0
145.06535 755443.0
145.10147 3741174.0
147.08087 660014.0
155.08603 1939864.0
157.10155 488130.0
160.11253 518572.0
169.10155 615151.0
173.06003 2045691.0
173.09608 1047769.0
182.10933 614118.0
183.11732 922964.0
188.10699 1101991.0
192.09375 469162.0
197.13313 1231311.0
207.11739 667038.0
216.10236 45921764.0
225.12729 615992.0
244.13345 5845476.0
253.12317 483222.0
270.14972 5260680.0
302.17508 467268.0
END IONS

BEGIN IONS
SCANNUMBER=2785
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C42H69NO10
INCHIKEY=GOENIMGKWNZVDA-RWGFPKGXSA-N
INCHI=
SMILES=CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}
NUM_PEAKS=19
COMPOUND_NAME=Spinetoram J
RETENTION_TIME=6.875065
PRECURSOR_MZ=748.4996
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
87.04429 367892.0
95.04928 288081.0
97.06488 2777411.0
98.09655 8992013.0
99.04415 801171.0
99.08067 1598443.0
111.04435 203657.0
115.0755 975367.0
124.11241 446241.0
125.05997 894301.0
127.07556 507677.0
142.12299 18851726.0
157.08623 430463.0
157.10155 1058798.0
160.13321 524113.0
171.11707 230127.0
199.11194 246050.0
203.10715 581698.0
217.12222 236328.0
END IONS

BEGIN IONS
SCANNUMBER=1646
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C25H24N4F6
INCHIKEY=IQVNEKKDSLOHHK-UHFFFAOYSA-N
INCHI=
SMILES=CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}
NUM_PEAKS=48
COMPOUND_NAME=Hydramethylnon
RETENTION_TIME=6.67979
PRECURSOR_MZ=495.1986
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.09703 592073.0
97.07668 1102254.0
102.04713 162761.0
109.07671 152336.0
111.09241 210434.0
112.08799 1438576.0
112.1001 1334338.0
113.10799 1043525.0
126.10352 2018271.0
127.11132 687935.0
128.1188 2868988.0
151.03604 3123530.0
153.11414 318101.0
159.04243 1900688.0
163.12367 266550.0
169.04726 264978.0
171.04259 9972201.0
178.04718 949330.0
183.04219 978938.0
196.0376 218268.0
198.05374 693364.0
209.05803 231723.0
213.06461 1076938.0
214.04874 274804.0
218.05339 138241.0
223.04858 173264.0
225.06474 1428863.0
238.05968 4320120.0
239.08025 155000.0
247.08057 319312.0
253.14586 318558.0
255.08643 272181.0
267.08603 1563035.0
270.13541 250539.0
281.12677 392614.0
295.14307 440522.0
298.08517 500719.0
298.15424 170519.0
299.09323 317366.0
307.14276 192450.0
323.14941 13337730.0
328.07541 186287.0
334.15344 701456.0
348.08228 404641.0
353.0658 262110.0
366.07346 193709.0
368.08932 5815862.0
495.20059 2433116.0
END IONS

BEGIN IONS
SCANNUMBER=742
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H16N2O2
INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Aminocarb_1
RETENTION_TIME=0.8035756
PRECURSOR_MZ=209.129
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
120.05733 176701.0
122.06016 1917070.0
136.07611 928093.0
137.08363 8823033.0
152.10725 186336.0
END IONS

BEGIN IONS
SCANNUMBER=1198
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H16N2O2
INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Aminocarb_2
RETENTION_TIME=1.13997
PRECURSOR_MZ=209.129
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
120.05733 247123.0
122.06016 2666029.0
136.07611 1253139.0
137.08363 12201258.0
152.10725 242082.0
END IONS

BEGIN IONS
SCANNUMBER=687
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H20N2O2
INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
INCHI=
SMILES=CCCOC(=NCCCN(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}
NUM_PEAKS=2
COMPOUND_NAME=Propamocarb_1
RETENTION_TIME=0.7535679
PRECURSOR_MZ=189.1603
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.0966 201548.0
102.05516 5038638.0
END IONS

BEGIN IONS
SCANNUMBER=1108
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C9H20N2O2
INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
INCHI=
SMILES=CCCOC(=NCCCN(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}
NUM_PEAKS=2
COMPOUND_NAME=Propamocarb_2
RETENTION_TIME=1.081971
PRECURSOR_MZ=189.1603
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
86.0966 107829.0
102.05516 2507023.0
END IONS

BEGIN IONS
SCANNUMBER=711
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H15N3O2
INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}
NUM_PEAKS=13
COMPOUND_NAME=Formetanate_1
RETENTION_TIME=0.7730471
PRECURSOR_MZ=222.1239
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
93.03365 1796.0
107.04935 1981.0
111.04435 82262.0
118.04142 1927.0
120.04462 150907.0
121.03984 67610.0
122.06016 5909.0
122.75254 1678.0
150.98424 1930.0
165.1024 143887.0
173.50876 2616.0
200.05632 2056.0
208.52768 2170.0
END IONS

BEGIN IONS
SCANNUMBER=1161
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C11H15N3O2
INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}
NUM_PEAKS=15
COMPOUND_NAME=Formetanate_2
RETENTION_TIME=1.13043
PRECURSOR_MZ=222.1239
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
91.05441 6330.0
93.03365 27201.0
107.04935 4024.0
111.04435 131558.0
115.05429 3711.0
117.06996 5571.0
118.04177 4476.0
120.04462 274740.0
121.03984 113412.0
122.06016 7843.0
124.07605 4049.0
135.04427 4178.0
145.06488 3067.0
164.95049 3848.0
165.1024 263802.0
END IONS

BEGIN IONS
SCANNUMBER=1328
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C12H18N2O2
INCHIKEY=YNEVBPNZHBAYOA-UHFFFAOYSA-N
INCHI=
SMILES=CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Mexacarbate
RETENTION_TIME=1.682191
PRECURSOR_MZ=223.1443
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
134.07283 2632951.0
136.07611 26036728.0
150.092 1572118.0
151.09932 54847764.0
166.12282 1541928.0
END IONS

BEGIN IONS
SCANNUMBER=3999
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C19H21N2OCl
INCHIKEY=OGYFATSSENRIKG-UHFFFAOYSA-N
INCHI=
SMILES=Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}
NUM_PEAKS=5
COMPOUND_NAME=Monceren
RETENTION_TIME=7.14553
PRECURSOR_MZ=329.1426
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
89.03881 550831.0
94.06543 635265.0
106.06545 446416.0
125.01307 512150.0
125.01532 37442116.0
END IONS

BEGIN IONS
SCANNUMBER=2271
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H16N2O4
INCHIKEY=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
INCHI=
SMILES=CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'}
NUM_PEAKS=3
COMPOUND_NAME=Desmedipham
RETENTION_TIME=6.430396
PRECURSOR_MZ=301.1192
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
136.03947 1773399.0
154.04993 1002798.0
182.08162 6480130.0
END IONS

BEGIN IONS
SCANNUMBER=2458
IONMODE=Positive
SPECTRUMTYPE=Centroid
FORMULA=C16H16N2O4
INCHIKEY=IDOWTHOLJBTAFI-UHFFFAOYSA-N
INCHI=
SMILES=COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
INSTRUMENT=LC Orbitrap Fusion Tribrid MS
IONIZATION=ESI+
LICENSE=CC BY-NC
COMMENT=
PEAK_COMMENTS={136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'}
NUM_PEAKS=2
COMPOUND_NAME=Phenmedipham
RETENTION_TIME=6.570995
PRECURSOR_MZ=301.1185
ADDUCT=[M+H]+
COLLISION_ENERGY=
INSTRUMENT_TYPE=LC-ESI-Orbitrap
136.03947 2596929.0
168.06587 7038054.0
END IONS
author	recetox
date	Mon, 04 Dec 2023 13:40:45 +0000
parents	715fe77be601
children