Mercurial > repos > recetox > matchms_metadata_merge

comparison test-data/convert/harmonized_msp_peakcomments_out.msp @ 17:e23c14cee5a9 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:03:32 +0000
parents 107186a6fcec
children
comparison
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16:1fd950c5586a 17:e23c14cee5a9
1 COMPOUND_NAME: Acephate
1 SCANNUMBER: 1161 2 SCANNUMBER: 1161
2 IONMODE: positive 3 IONMODE: positive
3 SPECTRUMTYPE: Centroid 4 SPECTRUMTYPE: Centroid
4 FORMULA: C4H10NO3PS 5 FORMULA: C4H10NO3PS
5 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N 6 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
6 SMILES: COP(=O)(N=C(O)C)SC 7 SMILES: COP(=O)(N=C(O)C)SC
7 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
8 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 9 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
9 IONIZATION: ESI+ 10 IONIZATION: ESI+
10 LICENSE: CC BY-NC 11 LICENSE: CC BY-NC
11 COMPOUND_NAME: Acephate
12 RETENTION_TIME: 1.232997 12 RETENTION_TIME: 1.232997
13 PRECURSOR_MZ: 184.0194 13 PRECURSOR_MZ: 184.0194
14 ADDUCT: [M+H]+ 14 ADDUCT: [M+H]+
15 INSTRUMENT_TYPE: LC-ESI-Orbitrap 15 INSTRUMENT_TYPE: LC-ESI-Orbitrap
16 NUM PEAKS: 16 16 NUM PEAKS: 16
17 90.09368 1128.0 17 90.09368 1128.0
18 93.11512 1241.0 18 93.11512 1241.0
19 95.10279 1118.0 19 95.10279 1118.0
20 101.31465 1152.0 20 101.31465 1152.0
21 102.90688 1322.0 21 102.90688 1322.0
22 103.98039 1201.0 22 103.98039 1201.0
23 112.01607 12289.0 23 112.01607 12289.0
24 112.99994 38027.0 24 112.99994 38027.0
25 115.00399 1634.0 25 115.00399 1634.0
26 124.98121 922.0 26 124.98121 922.0
27 128.97701 9208.0 27 128.97701 9208.0
28 132.57193 1350.0 28 132.57193 1350.0
29 135.84808 1428.0 29 135.84808 1428.0
30 142.99275 16419.0 30 142.99275 16419.0
31 147.94205 1750.0 31 147.94205 1750.0
32 173.5094 2353.0 32 173.5094 2353.0
33 33
34 COMPOUND_NAME: Carbaryl
34 SCANNUMBER: 2257 35 SCANNUMBER: 2257
35 IONMODE: positive 36 IONMODE: positive
36 SPECTRUMTYPE: Centroid 37 SPECTRUMTYPE: Centroid
37 FORMULA: C12H11NO2 38 FORMULA: C12H11NO2
38 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N 39 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
39 SMILES: CN=C(Oc1cccc2c1cccc2)O 40 SMILES: CN=C(Oc1cccc2c1cccc2)O
40 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 41 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
41 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 42 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
42 IONIZATION: ESI+ 43 IONIZATION: ESI+
43 LICENSE: CC BY-NC 44 LICENSE: CC BY-NC
44 COMPOUND_NAME: Carbaryl
45 RETENTION_TIME: 5.259445 45 RETENTION_TIME: 5.259445
46 PRECURSOR_MZ: 202.0863 46 PRECURSOR_MZ: 202.0863
47 ADDUCT: [M+H]+ 47 ADDUCT: [M+H]+
48 INSTRUMENT_TYPE: LC-ESI-Orbitrap 48 INSTRUMENT_TYPE: LC-ESI-Orbitrap
49 NUM PEAKS: 1 49 NUM PEAKS: 1
50 145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" 50 145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
51 51
52 COMPOUND_NAME: Dicrotophos
52 SCANNUMBER: 1516 53 SCANNUMBER: 1516
53 IONMODE: positive 54 IONMODE: positive
54 SPECTRUMTYPE: Centroid 55 SPECTRUMTYPE: Centroid
55 FORMULA: C8H16NO5P 56 FORMULA: C8H16NO5P
56 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N 57 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
57 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC 58 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
58 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 59 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
59 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 60 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
60 IONIZATION: ESI+ 61 IONIZATION: ESI+
61 LICENSE: CC BY-NC 62 LICENSE: CC BY-NC
62 COMPOUND_NAME: Dicrotophos
63 RETENTION_TIME: 2.025499 63 RETENTION_TIME: 2.025499
64 PRECURSOR_MZ: 238.0844 64 PRECURSOR_MZ: 238.0844
65 ADDUCT: [M+H]+ 65 ADDUCT: [M+H]+
66 INSTRUMENT_TYPE: LC-ESI-Orbitrap 66 INSTRUMENT_TYPE: LC-ESI-Orbitrap
67 NUM PEAKS: 5 67 NUM PEAKS: 5
68 112.074 102027.0 68 112.074 102027.0
69 112.07591 9070987.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" 69 112.07591 9070987.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
70 127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" 70 127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
71 193.02605 7897744.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" 71 193.02605 7897744.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
72 238.08437 2973124.0 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" 72 238.08437 2973124.0 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"
73 73
74 COMPOUND_NAME: Dimethoate
74 SCANNUMBER: 1865 75 SCANNUMBER: 1865
75 IONMODE: positive 76 IONMODE: positive
76 SPECTRUMTYPE: Centroid 77 SPECTRUMTYPE: Centroid
77 FORMULA: C5H12NO3PS2 78 FORMULA: C5H12NO3PS2
78 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N 79 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
79 SMILES: CN=C(CSP(=S)(OC)OC)O 80 SMILES: CN=C(CSP(=S)(OC)OC)O
80 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 81 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
81 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 82 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
82 IONIZATION: ESI+ 83 IONIZATION: ESI+
83 LICENSE: CC BY-NC 84 LICENSE: CC BY-NC
84 COMPOUND_NAME: Dimethoate
85 RETENTION_TIME: 2.866696 85 RETENTION_TIME: 2.866696
86 PRECURSOR_MZ: 230.0072 86 PRECURSOR_MZ: 230.0072
87 ADDUCT: [M+H]+ 87 ADDUCT: [M+H]+
88 INSTRUMENT_TYPE: LC-ESI-Orbitrap 88 INSTRUMENT_TYPE: LC-ESI-Orbitrap
89 NUM PEAKS: 8 89 NUM PEAKS: 8
90 88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" 90 88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
91 124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" 91 124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
92 142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" 92 142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
93 156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" 93 156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
94 170.97 1426256.0 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" 94 170.97 1426256.0 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
95 197.98123 240915.0 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" 95 197.98123 240915.0 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
96 198.96501 5415933.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" 96 198.96501 5415933.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
97 230.00722 497851.0 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" 97 230.00722 497851.0 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"
98 98
99 COMPOUND_NAME: Dimethomorph
99 SCANNUMBER: 3852 100 SCANNUMBER: 3852
100 IONMODE: positive 101 IONMODE: positive
101 SPECTRUMTYPE: Centroid 102 SPECTRUMTYPE: Centroid
102 FORMULA: C21H22NO4Cl 103 FORMULA: C21H22NO4Cl
103 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N 104 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
104 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl 105 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
105 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 106 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
106 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 107 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
107 IONIZATION: ESI+ 108 IONIZATION: ESI+
108 LICENSE: CC BY-NC 109 LICENSE: CC BY-NC
109 COMPOUND_NAME: Dimethomorph
110 RETENTION_TIME: 7.060486 110 RETENTION_TIME: 7.060486
111 PRECURSOR_MZ: 388.1316 111 PRECURSOR_MZ: 388.1316
112 ADDUCT: [M+H]+ 112 ADDUCT: [M+H]+
113 INSTRUMENT_TYPE: LC-ESI-Orbitrap 113 INSTRUMENT_TYPE: LC-ESI-Orbitrap
114 NUM PEAKS: 22 114 NUM PEAKS: 22
115 114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" 115 114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
116 125.01571 886745.0 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 116 125.01571 886745.0 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
117 138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 117 138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
118 155.0705 425164.0 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" 118 155.0705 425164.0 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
119 165.05519 15513399.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" 119 165.05519 15513399.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
120 165.06543 350695.0 120 165.06543 350695.0
121 195.08057 386226.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" 121 195.08057 386226.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
122 215.0262 490061.0 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" 122 215.0262 490061.0 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
123 223.07544 702025.0 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" 123 223.07544 702025.0 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
124 227.02576 230514.0 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" 124 227.02576 230514.0 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
125 229.04225 216308.0 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" 125 229.04225 216308.0 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
126 235.07555 241142.0 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" 126 235.07555 241142.0 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
127 238.09914 1323577.0 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" 127 238.09914 1323577.0 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
128 242.04929 2449236.0 128 242.04929 2449236.0
129 243.02142 891584.0 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" 129 243.02142 891584.0 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
130 257.03726 578874.0 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" 130 257.03726 578874.0 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
131 258.04443 3232295.0 131 258.04443 3232295.0
132 266.0943 358273.0 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" 132 266.0943 358273.0 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
133 270.04492 608851.0 133 270.04492 608851.0
134 273.06772 3866006.0 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" 134 273.06772 3866006.0 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
135 286.03912 483547.0 135 286.03912 483547.0
136 301.06311 4060551.0 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" 136 301.06311 4060551.0 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
137 137
138 COMPOUND_NAME: Methamidophos
138 SCANNUMBER: 1009 139 SCANNUMBER: 1009
139 IONMODE: positive 140 IONMODE: positive
140 SPECTRUMTYPE: Centroid 141 SPECTRUMTYPE: Centroid
141 FORMULA: C2H8NO2PS 142 FORMULA: C2H8NO2PS
142 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N 143 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
143 SMILES: COP(=O)(SC)N 144 SMILES: COP(=O)(SC)N
144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 145 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 146 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
146 IONIZATION: ESI+ 147 IONIZATION: ESI+
147 LICENSE: CC BY-NC 148 LICENSE: CC BY-NC
148 COMPOUND_NAME: Methamidophos
149 RETENTION_TIME: 1.153307 149 RETENTION_TIME: 1.153307
150 PRECURSOR_MZ: 142.0089 150 PRECURSOR_MZ: 142.0089
151 ADDUCT: [M+H]+ 151 ADDUCT: [M+H]+
152 INSTRUMENT_TYPE: LC-ESI-Orbitrap 152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
153 NUM PEAKS: 4 153 NUM PEAKS: 4
154 98.00042 37721.0 154 98.00042 37721.0
155 109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" 155 109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
156 112.01607 2867923.0 156 112.01607 2867923.0
157 127.99321 75837.0 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" 157 127.99321 75837.0 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
158 158
159 COMPOUND_NAME: Mevinphos
159 SCANNUMBER: 1924 160 SCANNUMBER: 1924
160 IONMODE: positive 161 IONMODE: positive
161 SPECTRUMTYPE: Centroid 162 SPECTRUMTYPE: Centroid
162 FORMULA: C7H13O6P 163 FORMULA: C7H13O6P
163 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N 164 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
164 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C 165 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 166 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 167 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
167 IONIZATION: ESI+ 168 IONIZATION: ESI+
168 LICENSE: CC BY-NC 169 LICENSE: CC BY-NC
169 COMPOUND_NAME: Mevinphos
170 RETENTION_TIME: 2.876307 170 RETENTION_TIME: 2.876307
171 PRECURSOR_MZ: 225.0525 171 PRECURSOR_MZ: 225.0525
172 ADDUCT: [M+H]+ 172 ADDUCT: [M+H]+
173 INSTRUMENT_TYPE: LC-ESI-Orbitrap 173 INSTRUMENT_TYPE: LC-ESI-Orbitrap
174 NUM PEAKS: 4 174 NUM PEAKS: 4
175 99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" 175 99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
176 127.01563 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" 176 127.01563 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
177 193.02605 1150190.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" 177 193.02605 1150190.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
178 225.05209 101872.0 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" 178 225.05209 101872.0 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"
179 179
180 COMPOUND_NAME: Omethoate
180 SCANNUMBER: 1246 181 SCANNUMBER: 1246
181 IONMODE: positive 182 IONMODE: positive
182 SPECTRUMTYPE: Centroid 183 SPECTRUMTYPE: Centroid
183 FORMULA: C5H12NO4PS 184 FORMULA: C5H12NO4PS
184 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N 185 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
185 SMILES: CN=C(CSP(=O)(OC)OC)O 186 SMILES: CN=C(CSP(=O)(OC)OC)O
186 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 187 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
187 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 188 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
188 IONIZATION: ESI+ 189 IONIZATION: ESI+
189 LICENSE: CC BY-NC 190 LICENSE: CC BY-NC
190 COMPOUND_NAME: Omethoate
191 RETENTION_TIME: 1.33423 191 RETENTION_TIME: 1.33423
192 PRECURSOR_MZ: 214.0303 192 PRECURSOR_MZ: 214.0303
193 ADDUCT: [M+H]+ 193 ADDUCT: [M+H]+
194 INSTRUMENT_TYPE: LC-ESI-Orbitrap 194 INSTRUMENT_TYPE: LC-ESI-Orbitrap
195 NUM PEAKS: 5 195 NUM PEAKS: 5
196 104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" 196 104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
197 124.98233 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" 197 124.98233 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
198 127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" 198 127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
199 128.97701 47970.0 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" 199 128.97701 47970.0 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
200 142.99275 4310988.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" 200 142.99275 4310988.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
201 201
202 COMPOUND_NAME: Temephos
202 SCANNUMBER: 5447 203 SCANNUMBER: 5447
203 IONMODE: positive 204 IONMODE: positive
204 SPECTRUMTYPE: Centroid 205 SPECTRUMTYPE: Centroid
205 FORMULA: C16H20O6P2S3 206 FORMULA: C16H20O6P2S3
206 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N 207 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
207 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC 208 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 209 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 210 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
210 IONIZATION: ESI+ 211 IONIZATION: ESI+
211 LICENSE: CC BY-NC 212 LICENSE: CC BY-NC
212 COMPOUND_NAME: Temephos
213 RETENTION_TIME: 7.736881 213 RETENTION_TIME: 7.736881
214 PRECURSOR_MZ: 466.9978 214 PRECURSOR_MZ: 466.9978
215 ADDUCT: [M+H]+ 215 ADDUCT: [M+H]+
216 INSTRUMENT_TYPE: LC-ESI-Orbitrap 216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
217 NUM PEAKS: 44 217 NUM PEAKS: 44
218 124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" 218 124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
219 125.00596 124192.0 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" 219 125.00596 124192.0 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True"
220 127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" 220 127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
221 139.02167 79978.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" 221 139.02167 79978.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
222 139.05467 105470.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 222 139.05467 105470.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
223 140.95975 428071.0 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" 223 140.95975 428071.0 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
224 142.99275 7482486.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" 224 142.99275 7482486.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
225 154.99849 619650.0 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" 225 154.99849 619650.0 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
226 157.00861 365474.0 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" 226 157.00861 365474.0 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
227 171.02641 502869.0 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" 227 171.02641 502869.0 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
228 172.03448 151150.0 228 172.03448 151150.0
229 183.02695 176056.0 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" 229 183.02695 176056.0 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True"
230 184.03453 206568.0 230 184.03453 206568.0
231 187.02121 240339.0 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" 231 187.02121 240339.0 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
232 199.02151 245544.0 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" 232 199.02151 245544.0 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True"
233 200.02902 385101.0 233 200.02902 385101.0
234 201.03729 198527.0 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" 234 201.03729 198527.0 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True"
235 211.03268 88063.0 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" 235 211.03268 88063.0 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
236 215.01689 538632.0 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" 236 215.01689 538632.0 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True"
237 217.03214 259530.0 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" 237 217.03214 259530.0 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True"
238 218.98798 87371.0 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" 238 218.98798 87371.0 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
239 219.02972 94609.0 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" 239 219.02972 94609.0 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
240 230.99336 108101.0 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" 240 230.99336 108101.0 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
241 232.03233 244260.0 241 232.03233 244260.0
242 233.00958 88058.0 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" 242 233.00958 88058.0 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
243 247.02538 224924.0 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" 243 247.02538 224924.0 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
244 248.03291 127038.0 244 248.03291 127038.0
245 261.98486 132283.0 245 261.98486 132283.0
246 262.99268 185876.0 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" 246 262.99268 185876.0 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
247 264.00052 186556.0 247 264.00052 186556.0
248 278.98856 208891.0 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" 248 278.98856 208891.0 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
249 293.00336 81563.0 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" 249 293.00336 81563.0 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
250 293.99384 84250.0 250 293.99384 84250.0
251 294.96494 87413.0 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" 251 294.96494 87413.0 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
252 296.99844 481380.0 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" 252 296.99844 481380.0 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
253 298.0065 151600.0 253 298.0065 151600.0
254 311.01453 119733.0 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" 254 311.01453 119733.0 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
255 313.01282 181581.0 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" 255 313.01282 181581.0 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True"
256 327.99893 299098.0 256 327.99893 299098.0
257 341.00787 2218540.0 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" 257 341.00787 2218540.0 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True"
258 342.01566 293721.0 258 342.01566 293721.0
259 356.03104 227870.0 259 356.03104 227870.0
260 357.03922 75786.0 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" 260 357.03922 75786.0 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
261 387.9765 125383.0 261 387.9765 125383.0
262 262
263 COMPOUND_NAME: Trichlorfon
263 SCANNUMBER: 1625 264 SCANNUMBER: 1625
264 IONMODE: positive 265 IONMODE: positive
265 SPECTRUMTYPE: Centroid 266 SPECTRUMTYPE: Centroid
266 FORMULA: C4H8O4Cl3P 267 FORMULA: C4H8O4Cl3P
267 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N 268 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
268 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC 269 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 270 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 271 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
271 IONIZATION: ESI+ 272 IONIZATION: ESI+
272 LICENSE: CC BY-NC 273 LICENSE: CC BY-NC
273 COMPOUND_NAME: Trichlorfon
274 RETENTION_TIME: 2.242985 274 RETENTION_TIME: 2.242985
275 PRECURSOR_MZ: 256.9308 275 PRECURSOR_MZ: 256.9308
276 ADDUCT: [M+H]+ 276 ADDUCT: [M+H]+
277 INSTRUMENT_TYPE: LC-ESI-Orbitrap 277 INSTRUMENT_TYPE: LC-ESI-Orbitrap
278 NUM PEAKS: 4 278 NUM PEAKS: 4
279 93.01007 104589.0 279 93.01007 104589.0
280 97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" 280 97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
281 112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" 281 112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
282 127.01563 3150219.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" 282 127.01563 3150219.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
283 283
284 COMPOUND_NAME: Vamidothion
284 SCANNUMBER: 2002 285 SCANNUMBER: 2002
285 IONMODE: positive 286 IONMODE: positive
286 SPECTRUMTYPE: Centroid 287 SPECTRUMTYPE: Centroid
287 FORMULA: C8H18NO4PS2 288 FORMULA: C8H18NO4PS2
288 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N 289 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
289 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O 290 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
290 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 291 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
291 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 292 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
292 IONIZATION: ESI+ 293 IONIZATION: ESI+
293 LICENSE: CC BY-NC 294 LICENSE: CC BY-NC
294 COMPOUND_NAME: Vamidothion
295 RETENTION_TIME: 2.914602 295 RETENTION_TIME: 2.914602
296 PRECURSOR_MZ: 288.0491 296 PRECURSOR_MZ: 288.0491
297 ADDUCT: [M+H]+ 297 ADDUCT: [M+H]+
298 INSTRUMENT_TYPE: LC-ESI-Orbitrap 298 INSTRUMENT_TYPE: LC-ESI-Orbitrap
299 NUM PEAKS: 3 299 NUM PEAKS: 3
300 118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" 300 118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
301 146.06366 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" 301 146.06366 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
302 288.04907 1456244.0 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" 302 288.04907 1456244.0 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"
303 303
304 COMPOUND_NAME: Aldicarb sulfone
304 SCANNUMBER: 1209 305 SCANNUMBER: 1209
305 IONMODE: positive 306 IONMODE: positive
306 SPECTRUMTYPE: Centroid 307 SPECTRUMTYPE: Centroid
307 FORMULA: C7H14N2O4S 308 FORMULA: C7H14N2O4S
308 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N 309 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
309 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O 310 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
310 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 311 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
311 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 312 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
312 IONIZATION: ESI+ 313 IONIZATION: ESI+
313 LICENSE: CC BY-NC 314 LICENSE: CC BY-NC
314 COMPOUND_NAME: Aldicarb sulfone
315 RETENTION_TIME: 1.483623 315 RETENTION_TIME: 1.483623
316 PRECURSOR_MZ: 223.075 316 PRECURSOR_MZ: 223.075
317 ADDUCT: [M+H]+ 317 ADDUCT: [M+H]+
318 INSTRUMENT_TYPE: LC-ESI-Orbitrap 318 INSTRUMENT_TYPE: LC-ESI-Orbitrap
319 NUM PEAKS: 9 319 NUM PEAKS: 9
320 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" 320 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
321 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" 321 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
322 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" 322 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
323 148.03964 11931.0 323 148.03964 11931.0
324 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" 324 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
325 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" 325 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
326 208.9567 12192.0 326 208.9567 12192.0
327 223.06381 99297.0 327 223.06381 99297.0
328 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" 328 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
329 329
330 COMPOUND_NAME: Benfuracarb
330 SCANNUMBER: 4766 331 SCANNUMBER: 4766
331 IONMODE: positive 332 IONMODE: positive
332 SPECTRUMTYPE: Centroid 333 SPECTRUMTYPE: Centroid
333 FORMULA: C20H30N2O5S 334 FORMULA: C20H30N2O5S
334 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N 335 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
335 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C 336 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
336 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 337 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
337 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 338 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
338 IONIZATION: ESI+ 339 IONIZATION: ESI+
339 LICENSE: CC BY-NC 340 LICENSE: CC BY-NC
340 COMPOUND_NAME: Benfuracarb
341 RETENTION_TIME: 7.163228 341 RETENTION_TIME: 7.163228
342 PRECURSOR_MZ: 411.1956 342 PRECURSOR_MZ: 411.1956
343 ADDUCT: [M+H]+ 343 ADDUCT: [M+H]+
344 INSTRUMENT_TYPE: LC-ESI-Orbitrap 344 INSTRUMENT_TYPE: LC-ESI-Orbitrap
345 NUM PEAKS: 22 345 NUM PEAKS: 22
346 90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" 346 90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
347 102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" 347 102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
348 109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" 348 109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
349 111.08049 29319.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" 349 111.08049 29319.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
350 112.07591 44046.0 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" 350 112.07591 44046.0 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
351 115.05431 43630.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 351 115.05431 43630.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
352 116.07085 30236.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" 352 116.07085 30236.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
353 125.00558 53990.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" 353 125.00558 53990.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
354 133.0649 58728.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" 354 133.0649 58728.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
355 137.05998 23811.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" 355 137.05998 23811.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
356 143.04921 51685.0 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" 356 143.04921 51685.0 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
357 144.05734 107852.0 357 144.05734 107852.0
358 149.04198 61180.0 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" 358 149.04198 61180.0 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
359 153.0369 175741.0 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" 359 153.0369 175741.0 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
360 158.11797 70456.0 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" 360 158.11797 70456.0 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
361 161.06012 99721.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" 361 161.06012 99721.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
362 162.0676 971826.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" 362 162.0676 971826.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
363 167.01654 45521.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" 363 167.01654 45521.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
364 167.05246 131346.0 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" 364 167.05246 131346.0 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
365 171.0114 23364.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" 365 171.0114 23364.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
366 177.03709 172641.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" 366 177.03709 172641.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
367 195.04765 2265269.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" 367 195.04765 2265269.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
368 368
369 COMPOUND_NAME: Butoxycarboxim
369 SCANNUMBER: 1209 370 SCANNUMBER: 1209
370 IONMODE: positive 371 IONMODE: positive
371 SPECTRUMTYPE: Centroid 372 SPECTRUMTYPE: Centroid
372 FORMULA: C7H14N2O4S 373 FORMULA: C7H14N2O4S
373 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N 374 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
374 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O 375 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
375 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 376 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
376 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 377 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
377 IONIZATION: ESI+ 378 IONIZATION: ESI+
378 LICENSE: CC BY-NC 379 LICENSE: CC BY-NC
379 COMPOUND_NAME: Butoxycarboxim
380 RETENTION_TIME: 1.483623 380 RETENTION_TIME: 1.483623
381 PRECURSOR_MZ: 223.075 381 PRECURSOR_MZ: 223.075
382 ADDUCT: [M+H]+ 382 ADDUCT: [M+H]+
383 INSTRUMENT_TYPE: LC-ESI-Orbitrap 383 INSTRUMENT_TYPE: LC-ESI-Orbitrap
384 NUM PEAKS: 9 384 NUM PEAKS: 9
385 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" 385 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
386 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" 386 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
387 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" 387 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
388 148.03964 11931.0 388 148.03964 11931.0
389 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" 389 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
390 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" 390 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
391 208.9567 12192.0 391 208.9567 12192.0
392 223.06381 99297.0 392 223.06381 99297.0
393 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" 393 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
394 394
395 COMPOUND_NAME: Furathiocarb
395 SCANNUMBER: 4928 396 SCANNUMBER: 4928
396 IONMODE: positive 397 IONMODE: positive
397 SPECTRUMTYPE: Centroid 398 SPECTRUMTYPE: Centroid
398 FORMULA: C18H26N2O5S 399 FORMULA: C18H26N2O5S
399 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N 400 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
400 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C 401 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
401 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 402 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
402 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 403 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
403 IONIZATION: ESI+ 404 IONIZATION: ESI+
404 LICENSE: CC BY-NC 405 LICENSE: CC BY-NC
405 COMPOUND_NAME: Furathiocarb
406 RETENTION_TIME: 7.19165 406 RETENTION_TIME: 7.19165
407 PRECURSOR_MZ: 383.1642 407 PRECURSOR_MZ: 383.1642
408 ADDUCT: [M+H]+ 408 ADDUCT: [M+H]+
409 INSTRUMENT_TYPE: LC-ESI-Orbitrap 409 INSTRUMENT_TYPE: LC-ESI-Orbitrap
410 NUM PEAKS: 49 410 NUM PEAKS: 49
411 87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" 411 87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
412 90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" 412 90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
413 91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 413 91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
414 95.04954 175219.0 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 414 95.04954 175219.0 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
415 97.01102 504855.0 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" 415 97.01102 504855.0 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
416 105.0702 848188.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 416 105.0702 848188.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
417 107.04936 404555.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" 417 107.04936 404555.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
418 107.08593 329012.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 418 107.08593 329012.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
419 109.02874 370826.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" 419 109.02874 370826.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
420 109.0651 289619.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" 420 109.0651 289619.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
421 111.0808 200502.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" 421 111.0808 200502.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
422 115.05464 651489.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 422 115.05464 651489.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
423 116.06246 367386.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 423 116.06246 367386.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
424 117.07032 300497.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 424 117.07032 300497.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
425 118.07793 135317.0 425 118.07793 135317.0
426 121.06524 216247.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 426 121.06524 216247.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
427 122.03665 593314.0 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" 427 122.03665 593314.0 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
428 123.04434 862460.0 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" 428 123.04434 862460.0 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
429 125.00596 4842440.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" 429 125.00596 4842440.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
430 131.04935 572523.0 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" 430 131.04935 572523.0 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
431 133.0649 1461373.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" 431 133.0649 1461373.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
432 134.01871 277355.0 432 134.01871 277355.0
433 134.07285 254631.0 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" 433 134.07285 254631.0 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
434 135.08093 991426.0 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" 434 135.08093 991426.0 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
435 137.05998 186090.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" 435 137.05998 186090.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
436 139.02167 356706.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" 436 139.02167 356706.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
437 139.05775 475631.0 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" 437 139.05775 475631.0 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
438 143.04967 427124.0 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" 438 143.04967 427124.0 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
439 144.05734 1163702.0 439 144.05734 1163702.0
440 145.0649 273080.0 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" 440 145.0649 273080.0 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
441 146.07314 822073.0 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" 441 146.07314 822073.0 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
442 147.04451 460929.0 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" 442 147.04451 460929.0 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True"
443 147.08089 234097.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" 443 147.08089 234097.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
444 149.00584 154496.0 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" 444 149.00584 154496.0 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
445 149.04247 1446405.0 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" 445 149.04247 1446405.0 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
446 149.06004 3536863.0 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" 446 149.06004 3536863.0 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True"
447 153.00082 192002.0 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" 447 153.00082 192002.0 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
448 153.0374 1282857.0 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" 448 153.0374 1282857.0 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
449 161.06012 1492726.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" 449 161.06012 1492726.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
450 162.0676 9461931.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" 450 162.0676 9461931.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
451 163.07562 216378.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" 451 163.07562 216378.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True"
452 164.08348 6924294.0 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" 452 164.08348 6924294.0 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False"
453 165.09103 228313.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" 453 165.09103 228313.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True"
454 167.01654 354658.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" 454 167.01654 354658.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
455 167.05304 10929155.0 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" 455 167.05304 10929155.0 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
456 171.0114 128914.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" 456 171.0114 128914.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
457 177.03709 3978125.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" 457 177.03709 3978125.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
458 180.02414 213051.0 458 180.02414 213051.0
459 195.04765 11849349.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" 459 195.04765 11849349.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
460 460
461 COMPOUND_NAME: Methabenzthiazuron
461 SCANNUMBER: 3333 462 SCANNUMBER: 3333
462 IONMODE: positive 463 IONMODE: positive
463 SPECTRUMTYPE: Centroid 464 SPECTRUMTYPE: Centroid
464 FORMULA: C10H11N3OS 465 FORMULA: C10H11N3OS
465 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N 466 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
466 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O 467 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
467 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 468 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
468 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 469 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
469 IONIZATION: ESI+ 470 IONIZATION: ESI+
470 LICENSE: CC BY-NC 471 LICENSE: CC BY-NC
471 COMPOUND_NAME: Methabenzthiazuron
472 RETENTION_TIME: 6.711947 472 RETENTION_TIME: 6.711947
473 PRECURSOR_MZ: 222.0702 473 PRECURSOR_MZ: 222.0702
474 ADDUCT: [M+H]+ 474 ADDUCT: [M+H]+
475 INSTRUMENT_TYPE: LC-ESI-Orbitrap 475 INSTRUMENT_TYPE: LC-ESI-Orbitrap
476 NUM PEAKS: 8 476 NUM PEAKS: 8
477 92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 477 92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
478 109.01102 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 478 109.01102 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
479 123.01394 375280.0 479 123.01394 375280.0
480 124.02193 2568680.0 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" 480 124.02193 2568680.0 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
481 132.06825 123566.0 481 132.06825 123566.0
482 150.02492 9399192.0 482 150.02492 9399192.0
483 163.03316 152108.0 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" 483 163.03316 152108.0 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True"
484 165.04836 9598566.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" 484 165.04836 9598566.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"
485 485
486 COMPOUND_NAME: Tebuthiuron
486 SCANNUMBER: 1984 487 SCANNUMBER: 1984
487 IONMODE: positive 488 IONMODE: positive
488 SPECTRUMTYPE: Centroid 489 SPECTRUMTYPE: Centroid
489 FORMULA: C9H16N4OS 490 FORMULA: C9H16N4OS
490 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N 491 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
491 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O 492 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
492 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 493 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
493 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 494 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
494 IONIZATION: ESI+ 495 IONIZATION: ESI+
495 LICENSE: CC BY-NC 496 LICENSE: CC BY-NC
496 COMPOUND_NAME: Tebuthiuron
497 RETENTION_TIME: 4.241355 497 RETENTION_TIME: 4.241355
498 PRECURSOR_MZ: 229.1121 498 PRECURSOR_MZ: 229.1121
499 ADDUCT: [M+H]+ 499 ADDUCT: [M+H]+
500 INSTRUMENT_TYPE: LC-ESI-Orbitrap 500 INSTRUMENT_TYPE: LC-ESI-Orbitrap
501 NUM PEAKS: 9 501 NUM PEAKS: 9
502 88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" 502 88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
503 89.01719 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" 503 89.01719 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
504 101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" 504 101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
505 116.0279 20609154.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" 505 116.0279 20609154.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
506 141.04826 319289.0 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" 506 141.04826 319289.0 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True"
507 142.04346 1851694.0 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" 507 142.04346 1851694.0 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
508 156.05936 1133851.0 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" 508 156.05936 1133851.0 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True"
509 157.06721 6762498.0 509 157.06721 6762498.0
510 172.09081 12592908.0 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" 510 172.09081 12592908.0 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"
511 511
512 COMPOUND_NAME: Thidiazuron
512 SCANNUMBER: 2185 513 SCANNUMBER: 2185
513 IONMODE: positive 514 IONMODE: positive
514 SPECTRUMTYPE: Centroid 515 SPECTRUMTYPE: Centroid
515 FORMULA: C9H8N4OS 516 FORMULA: C9H8N4OS
516 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N 517 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
517 SMILES: OC(=Nc1ccccc1)Nc1cnns1 518 SMILES: OC(=Nc1ccccc1)Nc1cnns1
518 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 519 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 520 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
520 IONIZATION: ESI+ 521 IONIZATION: ESI+
521 LICENSE: CC BY-NC 522 LICENSE: CC BY-NC
522 COMPOUND_NAME: Thidiazuron
523 RETENTION_TIME: 4.909884 523 RETENTION_TIME: 4.909884
524 PRECURSOR_MZ: 221.0497 524 PRECURSOR_MZ: 221.0497
525 ADDUCT: [M+H]+ 525 ADDUCT: [M+H]+
526 INSTRUMENT_TYPE: LC-ESI-Orbitrap 526 INSTRUMENT_TYPE: LC-ESI-Orbitrap
527 NUM PEAKS: 7 527 NUM PEAKS: 7
528 92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 528 92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
529 94.0652 188105.0 529 94.0652 188105.0
530 95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 530 95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
531 102.0123 2547264.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" 531 102.0123 2547264.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
532 105.04477 127605.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 532 105.04477 127605.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
533 120.04464 76344.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 533 120.04464 76344.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
534 127.99126 615346.0 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" 534 127.99126 615346.0 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"
535 535
536 COMPOUND_NAME: Ethiofencarb
536 SCANNUMBER: 2307 537 SCANNUMBER: 2307
537 IONMODE: positive 538 IONMODE: positive
538 SPECTRUMTYPE: Centroid 539 SPECTRUMTYPE: Centroid
539 FORMULA: C11H15NO2S 540 FORMULA: C11H15NO2S
540 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N 541 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
541 SMILES: CCSCc1ccccc1OC(=NC)O 542 SMILES: CCSCc1ccccc1OC(=NC)O
542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 543 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 544 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
544 IONIZATION: ESI+ 545 IONIZATION: ESI+
545 LICENSE: CC BY-NC 546 LICENSE: CC BY-NC
546 COMPOUND_NAME: Ethiofencarb
547 RETENTION_TIME: 5.074083 547 RETENTION_TIME: 5.074083
548 PRECURSOR_MZ: 226.09 548 PRECURSOR_MZ: 226.09
549 ADDUCT: [M+H]+ 549 ADDUCT: [M+H]+
550 INSTRUMENT_TYPE: LC-ESI-Orbitrap 550 INSTRUMENT_TYPE: LC-ESI-Orbitrap
551 NUM PEAKS: 6 551 NUM PEAKS: 6
552 95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 552 95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
553 105.04477 32913.0 553 105.04477 32913.0
554 107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" 554 107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
555 120.08101 4266.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 555 120.08101 4266.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
556 134.0966 5759.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 556 134.0966 5759.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
557 147.93529 2678.0 557 147.93529 2678.0
558 558
559 COMPOUND_NAME: Methiocarb
559 SCANNUMBER: 2724 560 SCANNUMBER: 2724
560 IONMODE: positive 561 IONMODE: positive
561 SPECTRUMTYPE: Centroid 562 SPECTRUMTYPE: Centroid
562 FORMULA: C11H15NO2S 563 FORMULA: C11H15NO2S
563 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N 564 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
564 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O 565 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
565 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 566 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
566 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 567 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
567 IONIZATION: ESI+ 568 IONIZATION: ESI+
568 LICENSE: CC BY-NC 569 LICENSE: CC BY-NC
569 COMPOUND_NAME: Methiocarb
570 RETENTION_TIME: 6.352629 570 RETENTION_TIME: 6.352629
571 PRECURSOR_MZ: 226.0899 571 PRECURSOR_MZ: 226.0899
572 ADDUCT: [M+H]+ 572 ADDUCT: [M+H]+
573 INSTRUMENT_TYPE: LC-ESI-Orbitrap 573 INSTRUMENT_TYPE: LC-ESI-Orbitrap
574 NUM PEAKS: 4 574 NUM PEAKS: 4
575 121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" 575 121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
576 122.07284 96691.0 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" 576 122.07284 96691.0 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False"
577 169.06853 4882474.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" 577 169.06853 4882474.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True"
578 226.08951 145633.0 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" 578 226.08951 145633.0 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"
579 579
580 COMPOUND_NAME: Carbofuran
580 SCANNUMBER: 1753 581 SCANNUMBER: 1753
581 IONMODE: positive 582 IONMODE: positive
582 SPECTRUMTYPE: Centroid 583 SPECTRUMTYPE: Centroid
583 FORMULA: C12H15NO3 584 FORMULA: C12H15NO3
584 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N 585 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
585 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O 586 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
586 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 587 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
587 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 588 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
588 IONIZATION: ESI+ 589 IONIZATION: ESI+
589 LICENSE: CC BY-NC 590 LICENSE: CC BY-NC
590 COMPOUND_NAME: Carbofuran
591 RETENTION_TIME: 4.14677 591 RETENTION_TIME: 4.14677
592 PRECURSOR_MZ: 222.1128 592 PRECURSOR_MZ: 222.1128
593 ADDUCT: [M+H]+ 593 ADDUCT: [M+H]+
594 INSTRUMENT_TYPE: LC-ESI-Orbitrap 594 INSTRUMENT_TYPE: LC-ESI-Orbitrap
595 NUM PEAKS: 10 595 NUM PEAKS: 10
596 91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 596 91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
597 95.04929 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 597 95.04929 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
598 105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" 598 105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
599 105.04506 153330.0 599 105.04506 153330.0
600 111.04436 105844.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" 600 111.04436 105844.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
601 119.04944 164758.0 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" 601 119.04944 164758.0 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
602 119.0857 227890.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 602 119.0857 227890.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
603 123.04434 10121862.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" 603 123.04434 10121862.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
604 137.05997 448261.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" 604 137.05997 448261.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
605 147.08089 104307.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" 605 147.08089 104307.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
606 606
607 COMPOUND_NAME: Chloroxuron
607 SCANNUMBER: 4866 608 SCANNUMBER: 4866
608 IONMODE: positive 609 IONMODE: positive
609 SPECTRUMTYPE: Centroid 610 SPECTRUMTYPE: Centroid
610 FORMULA: C15H15N2O2Cl 611 FORMULA: C15H15N2O2Cl
611 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N 612 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
612 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C 613 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
613 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 614 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
614 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 615 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
615 IONIZATION: ESI+ 616 IONIZATION: ESI+
616 LICENSE: CC BY-NC 617 LICENSE: CC BY-NC
617 COMPOUND_NAME: Chloroxuron
618 RETENTION_TIME: 6.824893 618 RETENTION_TIME: 6.824893
619 PRECURSOR_MZ: 291.09 619 PRECURSOR_MZ: 291.09
620 ADDUCT: [M+H]+ 620 ADDUCT: [M+H]+
621 INSTRUMENT_TYPE: LC-ESI-Orbitrap 621 INSTRUMENT_TYPE: LC-ESI-Orbitrap
622 NUM PEAKS: 34 622 NUM PEAKS: 34
623 94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 623 94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
624 98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 624 98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
625 106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 625 106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
626 118.06519 562204.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 626 118.06519 562204.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
627 119.07315 45536.0 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" 627 119.07315 45536.0 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
628 120.081 78773.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 628 120.081 78773.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
629 126.99488 83528.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" 629 126.99488 83528.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
630 128.06239 310868.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 630 128.06239 310868.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
631 129.01042 87060.0 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" 631 129.01042 87060.0 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
632 139.00583 288886.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 632 139.00583 288886.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
633 145.0649 99810.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 633 145.0649 99810.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
634 146.06033 24021.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 634 146.06033 24021.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
635 147.06796 35662.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" 635 147.06796 35662.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
636 149.01559 36207.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 636 149.01559 36207.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
637 152.00261 21619.0 637 152.00261 21619.0
638 154.06534 101982.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 638 154.06534 101982.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
639 155.06065 198243.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 639 155.06065 198243.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
640 155.07309 108829.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" 640 155.07309 108829.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
641 163.03091 1196885.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" 641 163.03091 1196885.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
642 163.08679 138657.0 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" 642 163.08679 138657.0 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True"
643 164.09476 19883.0 643 164.09476 19883.0
644 168.05711 61850.0 644 168.05711 61850.0
645 173.50755 33783.0 645 173.50755 33783.0
646 175.03131 42262.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 646 175.03131 42262.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
647 182.05989 34322.0 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" 647 182.05989 34322.0 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
648 183.06813 160230.0 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" 648 183.06813 160230.0 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False"
649 190.04181 279261.0 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" 649 190.04181 279261.0 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
650 191.02574 49125.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" 650 191.02574 49125.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
651 211.06313 28451.0 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" 651 211.06313 28451.0 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False"
652 218.03699 1977628.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" 652 218.03699 1977628.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True"
653 219.04449 20961.0 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" 653 219.04449 20961.0 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False"
654 233.15379 75598.0 654 233.15379 75598.0
655 246.03224 40845.0 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" 655 246.03224 40845.0 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
656 249.18484 96150.0 656 249.18484 96150.0
657 657
658 COMPOUND_NAME: Chlortoluron
658 SCANNUMBER: 2586 659 SCANNUMBER: 2586
659 IONMODE: positive 660 IONMODE: positive
660 SPECTRUMTYPE: Centroid 661 SPECTRUMTYPE: Centroid
661 FORMULA: C10H13N2OCl 662 FORMULA: C10H13N2OCl
662 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N 663 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
663 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C 664 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
664 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 665 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
665 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 666 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
666 IONIZATION: ESI+ 667 IONIZATION: ESI+
667 LICENSE: CC BY-NC 668 LICENSE: CC BY-NC
668 COMPOUND_NAME: Chlortoluron
669 RETENTION_TIME: 5.193264 669 RETENTION_TIME: 5.193264
670 PRECURSOR_MZ: 213.0795 670 PRECURSOR_MZ: 213.0795
671 ADDUCT: [M+H]+ 671 ADDUCT: [M+H]+
672 INSTRUMENT_TYPE: LC-ESI-Orbitrap 672 INSTRUMENT_TYPE: LC-ESI-Orbitrap
673 NUM PEAKS: 14 673 NUM PEAKS: 14
674 89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 674 89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
675 95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 675 95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
676 96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 676 96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
677 98.99973 31149.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 677 98.99973 31149.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
678 104.04956 355337.0 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" 678 104.04956 355337.0 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True"
679 105.04477 72262.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 679 105.04477 72262.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
680 105.05748 49060.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" 680 105.05748 49060.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False"
681 113.01541 282031.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 681 113.01541 282031.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
682 125.01533 380427.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" 682 125.01533 380427.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
683 132.04463 44913.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" 683 132.04463 44913.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
684 133.05254 86668.0 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" 684 133.05254 86668.0 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False"
685 140.02612 1662428.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" 685 140.02612 1662428.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
686 153.02165 91587.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" 686 153.02165 91587.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
687 168.02145 83345.0 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" 687 168.02145 83345.0 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"
688 688
689 COMPOUND_NAME: Cycluron
689 SCANNUMBER: 2273 690 SCANNUMBER: 2273
690 IONMODE: positive 691 IONMODE: positive
691 SPECTRUMTYPE: Centroid 692 SPECTRUMTYPE: Centroid
692 FORMULA: C11H22N2O 693 FORMULA: C11H22N2O
693 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N 694 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
694 SMILES: CN(C(=NC1CCCCCCC1)O)C 695 SMILES: CN(C(=NC1CCCCCCC1)O)C
695 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 696 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
696 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 697 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
697 IONIZATION: ESI+ 698 IONIZATION: ESI+
698 LICENSE: CC BY-NC 699 LICENSE: CC BY-NC
699 COMPOUND_NAME: Cycluron
700 RETENTION_TIME: 5.00998 700 RETENTION_TIME: 5.00998
701 PRECURSOR_MZ: 199.1809 701 PRECURSOR_MZ: 199.1809
702 ADDUCT: [M+H]+ 702 ADDUCT: [M+H]+
703 INSTRUMENT_TYPE: LC-ESI-Orbitrap 703 INSTRUMENT_TYPE: LC-ESI-Orbitrap
704 NUM PEAKS: 4 704 NUM PEAKS: 4
705 89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" 705 89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
706 111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" 706 111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
707 147.92079 14411.0 707 147.92079 14411.0
708 147.93768 15209.0 708 147.93768 15209.0
709 709
710 COMPOUND_NAME: Diethofencarb
710 SCANNUMBER: 3582 711 SCANNUMBER: 3582
711 IONMODE: positive 712 IONMODE: positive
712 SPECTRUMTYPE: Centroid 713 SPECTRUMTYPE: Centroid
713 FORMULA: C14H21NO4 714 FORMULA: C14H21NO4
714 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N 715 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
715 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O 716 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
716 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
717 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 718 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
718 IONIZATION: ESI+ 719 IONIZATION: ESI+
719 LICENSE: CC BY-NC 720 LICENSE: CC BY-NC
720 COMPOUND_NAME: Diethofencarb
721 RETENTION_TIME: 6.124817 721 RETENTION_TIME: 6.124817
722 PRECURSOR_MZ: 268.1547 722 PRECURSOR_MZ: 268.1547
723 ADDUCT: [M+H]+ 723 ADDUCT: [M+H]+
724 INSTRUMENT_TYPE: LC-ESI-Orbitrap 724 INSTRUMENT_TYPE: LC-ESI-Orbitrap
725 NUM PEAKS: 7 725 NUM PEAKS: 7
726 152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" 726 152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
727 180.06563 117586.0 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" 727 180.06563 117586.0 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True"
728 180.10194 441784.0 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" 728 180.10194 441784.0 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True"
729 198.0762 507187.0 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" 729 198.0762 507187.0 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True"
730 208.09682 172166.0 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" 730 208.09682 172166.0 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True"
731 226.10776 6612320.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" 731 226.10776 6612320.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True"
732 268.15411 115526.0 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" 732 268.15411 115526.0 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"
733 733
734 COMPOUND_NAME: Diflubenzuron
734 SCANNUMBER: 5619 735 SCANNUMBER: 5619
735 IONMODE: positive 736 IONMODE: positive
736 SPECTRUMTYPE: Centroid 737 SPECTRUMTYPE: Centroid
737 FORMULA: C14H9N2O2ClF2 738 FORMULA: C14H9N2O2ClF2
738 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N 739 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
739 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O 740 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
740 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 741 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
741 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 742 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
742 IONIZATION: ESI+ 743 IONIZATION: ESI+
743 LICENSE: CC BY-NC 744 LICENSE: CC BY-NC
744 COMPOUND_NAME: Diflubenzuron
745 RETENTION_TIME: 6.959446 745 RETENTION_TIME: 6.959446
746 PRECURSOR_MZ: 311.0396 746 PRECURSOR_MZ: 311.0396
747 ADDUCT: [M+H]+ 747 ADDUCT: [M+H]+
748 INSTRUMENT_TYPE: LC-ESI-Orbitrap 748 INSTRUMENT_TYPE: LC-ESI-Orbitrap
749 NUM PEAKS: 3 749 NUM PEAKS: 3
750 141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" 750 141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
751 158.04167 9035608.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" 751 158.04167 9035608.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
752 311.03952 2283440.0 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" 752 311.03952 2283440.0 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"
753 753
754 COMPOUND_NAME: Diuron
754 SCANNUMBER: 3192 755 SCANNUMBER: 3192
755 IONMODE: positive 756 IONMODE: positive
756 SPECTRUMTYPE: Centroid 757 SPECTRUMTYPE: Centroid
757 FORMULA: C9H10N2OCl2 758 FORMULA: C9H10N2OCl2
758 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N 759 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
759 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C 760 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
760 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 761 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
761 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 762 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
762 IONIZATION: ESI+ 763 IONIZATION: ESI+
763 LICENSE: CC BY-NC 764 LICENSE: CC BY-NC
764 COMPOUND_NAME: Diuron
765 RETENTION_TIME: 5.711479 765 RETENTION_TIME: 5.711479
766 PRECURSOR_MZ: 233.0248 766 PRECURSOR_MZ: 233.0248
767 ADDUCT: [M+H]+ 767 ADDUCT: [M+H]+
768 INSTRUMENT_TYPE: LC-ESI-Orbitrap 768 INSTRUMENT_TYPE: LC-ESI-Orbitrap
769 NUM PEAKS: 8 769 NUM PEAKS: 8
770 123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 770 123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
771 125.00295 82231.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" 771 125.00295 82231.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
772 132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 772 132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
773 151.03258 25890.0 773 151.03258 25890.0
774 152.99777 66942.0 774 152.99777 66942.0
775 159.97182 940217.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 775 159.97182 940217.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
776 172.96721 73012.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 776 172.96721 73012.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
777 187.96654 38425.0 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" 777 187.96654 38425.0 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
778 778
779 COMPOUND_NAME: Dioxacarb
779 SCANNUMBER: 1320 780 SCANNUMBER: 1320
780 IONMODE: positive 781 IONMODE: positive
781 SPECTRUMTYPE: Centroid 782 SPECTRUMTYPE: Centroid
782 FORMULA: C11H13NO4 783 FORMULA: C11H13NO4
783 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N 784 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
784 SMILES: CN=C(Oc1ccccc1C1OCCO1)O 785 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
785 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 786 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
786 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 787 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
787 IONIZATION: ESI+ 788 IONIZATION: ESI+
788 LICENSE: CC BY-NC 789 LICENSE: CC BY-NC
789 COMPOUND_NAME: Dioxacarb
790 RETENTION_TIME: 2.808769 790 RETENTION_TIME: 2.808769
791 PRECURSOR_MZ: 224.092 791 PRECURSOR_MZ: 224.092
792 ADDUCT: [M+H]+ 792 ADDUCT: [M+H]+
793 INSTRUMENT_TYPE: LC-ESI-Orbitrap 793 INSTRUMENT_TYPE: LC-ESI-Orbitrap
794 NUM PEAKS: 6 794 NUM PEAKS: 6
795 95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 795 95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
796 123.04434 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" 796 123.04434 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
797 162.05486 264649.0 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" 797 162.05486 264649.0 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
798 167.07042 1519113.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" 798 167.07042 1519113.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
799 208.95668 21966.0 799 208.95668 21966.0
800 224.12801 18664.0 800 224.12801 18664.0
801 801
802 COMPOUND_NAME: Bendiocarb
802 SCANNUMBER: 1667 803 SCANNUMBER: 1667
803 IONMODE: positive 804 IONMODE: positive
804 SPECTRUMTYPE: Centroid 805 SPECTRUMTYPE: Centroid
805 FORMULA: C11H13NO4 806 FORMULA: C11H13NO4
806 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N 807 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
807 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O 808 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
808 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 809 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
809 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 810 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
810 IONIZATION: ESI+ 811 IONIZATION: ESI+
811 LICENSE: CC BY-NC 812 LICENSE: CC BY-NC
812 COMPOUND_NAME: Bendiocarb
813 RETENTION_TIME: 4.036841 813 RETENTION_TIME: 4.036841
814 PRECURSOR_MZ: 224.092 814 PRECURSOR_MZ: 224.092
815 ADDUCT: [M+H]+ 815 ADDUCT: [M+H]+
816 INSTRUMENT_TYPE: LC-ESI-Orbitrap 816 INSTRUMENT_TYPE: LC-ESI-Orbitrap
817 NUM PEAKS: 4 817 NUM PEAKS: 4
818 109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" 818 109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
819 167.07042 2075283.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" 819 167.07042 2075283.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True"
820 224.092 50305.0 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" 820 224.092 50305.0 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
821 224.12801 22894.0 821 224.12801 22894.0
822 822
823 COMPOUND_NAME: Fenobucarb
823 SCANNUMBER: 2735 824 SCANNUMBER: 2735
824 IONMODE: positive 825 IONMODE: positive
825 SPECTRUMTYPE: Centroid 826 SPECTRUMTYPE: Centroid
826 FORMULA: C12H17NO2 827 FORMULA: C12H17NO2
827 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N 828 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
828 SMILES: CCC(c1ccccc1OC(=NC)O)C 829 SMILES: CCC(c1ccccc1OC(=NC)O)C
829 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 830 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
830 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 831 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
831 IONIZATION: ESI+ 832 IONIZATION: ESI+
832 LICENSE: CC BY-NC 833 LICENSE: CC BY-NC
833 COMPOUND_NAME: Fenobucarb
834 RETENTION_TIME: 5.279047 834 RETENTION_TIME: 5.279047
835 PRECURSOR_MZ: 208.1339 835 PRECURSOR_MZ: 208.1339
836 ADDUCT: [M+H]+ 836 ADDUCT: [M+H]+
837 INSTRUMENT_TYPE: LC-ESI-Orbitrap 837 INSTRUMENT_TYPE: LC-ESI-Orbitrap
838 NUM PEAKS: 5 838 NUM PEAKS: 5
839 95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 839 95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
840 151.1118 339052.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" 840 151.1118 339052.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True"
841 152.07103 1283617.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" 841 152.07103 1283617.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
842 208.13309 261671.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" 842 208.13309 261671.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
843 208.15242 67196.0 843 208.15242 67196.0
844 844
845 COMPOUND_NAME: Flufenoxuron
845 SCANNUMBER: 7794 846 SCANNUMBER: 7794
846 IONMODE: positive 847 IONMODE: positive
847 SPECTRUMTYPE: Centroid 848 SPECTRUMTYPE: Centroid
848 FORMULA: C21H11N2O3ClF6 849 FORMULA: C21H11N2O3ClF6
849 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N 850 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
850 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O 851 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
851 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 852 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
852 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 853 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
853 IONIZATION: ESI+ 854 IONIZATION: ESI+
854 LICENSE: CC BY-NC 855 LICENSE: CC BY-NC
855 COMPOUND_NAME: Flufenoxuron
856 RETENTION_TIME: 7.258582 856 RETENTION_TIME: 7.258582
857 PRECURSOR_MZ: 489.044 857 PRECURSOR_MZ: 489.044
858 ADDUCT: [M+H]+ 858 ADDUCT: [M+H]+
859 INSTRUMENT_TYPE: LC-ESI-Orbitrap 859 INSTRUMENT_TYPE: LC-ESI-Orbitrap
860 NUM PEAKS: 9 860 NUM PEAKS: 9
861 140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" 861 140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
862 141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" 862 141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
863 141.02489 125031.0 863 141.02489 125031.0
864 158.04167 5469943.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" 864 158.04167 5469943.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
865 306.03055 226666.0 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" 865 306.03055 226666.0 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
866 326.76685 460767.0 866 326.76685 460767.0
867 328.76389 301405.0 867 328.76389 301405.0
868 407.68225 401379.0 868 407.68225 401379.0
869 409.68002 103253.0 869 409.68002 103253.0
870 870
871 COMPOUND_NAME: Fluometuron
871 SCANNUMBER: 1879 872 SCANNUMBER: 1879
872 IONMODE: positive 873 IONMODE: positive
873 SPECTRUMTYPE: Centroid 874 SPECTRUMTYPE: Centroid
874 FORMULA: C10H11N2OF3 875 FORMULA: C10H11N2OF3
875 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N 876 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
876 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C 877 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
877 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 878 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
878 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
879 IONIZATION: ESI+ 880 IONIZATION: ESI+
880 LICENSE: CC BY-NC 881 LICENSE: CC BY-NC
881 COMPOUND_NAME: Fluometuron
882 RETENTION_TIME: 4.295248 882 RETENTION_TIME: 4.295248
883 PRECURSOR_MZ: 233.0903 883 PRECURSOR_MZ: 233.0903
884 ADDUCT: [M+H]+ 884 ADDUCT: [M+H]+
885 INSTRUMENT_TYPE: LC-ESI-Orbitrap 885 INSTRUMENT_TYPE: LC-ESI-Orbitrap
886 NUM PEAKS: 14 886 NUM PEAKS: 14
887 133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" 887 133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
888 140.03056 412576.0 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" 888 140.03056 412576.0 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True"
889 141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" 889 141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
890 145.02599 1001995.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" 890 145.02599 1001995.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
891 148.03093 43335.0 891 148.03093 43335.0
892 160.03375 16242.0 892 160.03375 16242.0
893 160.037 1435798.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" 893 160.037 1435798.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True"
894 163.0365 19807.0 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" 894 163.0365 19807.0 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
895 168.02554 576288.0 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" 895 168.02554 576288.0 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True"
896 173.03194 272722.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" 896 173.03194 272722.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
897 173.50755 34131.0 897 173.50755 34131.0
898 178.04784 113811.0 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" 898 178.04784 113811.0 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
899 188.03226 109696.0 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" 899 188.03226 109696.0 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True"
900 192.06305 82452.0 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" 900 192.06305 82452.0 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
901 901
902 COMPOUND_NAME: Forchlorfenuron
902 SCANNUMBER: 3521 903 SCANNUMBER: 3521
903 IONMODE: positive 904 IONMODE: positive
904 SPECTRUMTYPE: Centroid 905 SPECTRUMTYPE: Centroid
905 FORMULA: C12H10N3OCl 906 FORMULA: C12H10N3OCl
906 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N 907 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
907 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl 908 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
908 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 909 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
909 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 910 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
910 IONIZATION: ESI+ 911 IONIZATION: ESI+
911 LICENSE: CC BY-NC 912 LICENSE: CC BY-NC
912 COMPOUND_NAME: Forchlorfenuron
913 RETENTION_TIME: 6.068144 913 RETENTION_TIME: 6.068144
914 PRECURSOR_MZ: 248.0593 914 PRECURSOR_MZ: 248.0593
915 ADDUCT: [M+H]+ 915 ADDUCT: [M+H]+
916 INSTRUMENT_TYPE: LC-ESI-Orbitrap 916 INSTRUMENT_TYPE: LC-ESI-Orbitrap
917 NUM PEAKS: 6 917 NUM PEAKS: 6
918 93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" 918 93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
919 94.06544 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 919 94.06544 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
920 111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" 920 111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
921 129.02182 20609304.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" 921 129.02182 20609304.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
922 137.03458 1954463.0 922 137.03458 1954463.0
923 155.00107 2962225.0 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" 923 155.00107 2962225.0 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
924 924
925 COMPOUND_NAME: 3-Hydroxycarbofuran
925 SCANNUMBER: 1109 926 SCANNUMBER: 1109
926 IONMODE: positive 927 IONMODE: positive
927 SPECTRUMTYPE: Centroid 928 SPECTRUMTYPE: Centroid
928 FORMULA: C12H15NO4 929 FORMULA: C12H15NO4
929 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N 930 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
930 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O 931 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
931 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 932 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
932 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 933 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
933 IONIZATION: ESI+ 934 IONIZATION: ESI+
934 LICENSE: CC BY-NC 935 LICENSE: CC BY-NC
935 COMPOUND_NAME: 3-Hydroxycarbofuran
936 RETENTION_TIME: 2.534817 936 RETENTION_TIME: 2.534817
937 PRECURSOR_MZ: 238.1075 937 PRECURSOR_MZ: 238.1075
938 ADDUCT: [M+H]+ 938 ADDUCT: [M+H]+
939 INSTRUMENT_TYPE: LC-ESI-Orbitrap 939 INSTRUMENT_TYPE: LC-ESI-Orbitrap
940 NUM PEAKS: 7 940 NUM PEAKS: 7
941 135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" 941 135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
942 163.07562 1270756.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" 942 163.07562 1270756.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
943 181.08611 3459316.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" 943 181.08611 3459316.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True"
944 207.06541 67306.0 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" 944 207.06541 67306.0 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
945 208.95668 38515.0 945 208.95668 38515.0
946 220.09669 446913.0 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" 946 220.09669 446913.0 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True"
947 238.10802 398788.0 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" 947 238.10802 398788.0 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"
948 948
949 COMPOUND_NAME: Indoxacarb
949 SCANNUMBER: 7519 950 SCANNUMBER: 7519
950 IONMODE: positive 951 IONMODE: positive
951 SPECTRUMTYPE: Centroid 952 SPECTRUMTYPE: Centroid
952 FORMULA: C22H17N3O7ClF3 953 FORMULA: C22H17N3O7ClF3
953 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N 954 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
954 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F 955 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
955 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 956 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
956 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 957 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
957 IONIZATION: ESI+ 958 IONIZATION: ESI+
958 LICENSE: CC BY-NC 959 LICENSE: CC BY-NC
959 COMPOUND_NAME: Indoxacarb
960 RETENTION_TIME: 7.23968 960 RETENTION_TIME: 7.23968
961 PRECURSOR_MZ: 528.0795 961 PRECURSOR_MZ: 528.0795
962 ADDUCT: [M+H]+ 962 ADDUCT: [M+H]+
963 INSTRUMENT_TYPE: LC-ESI-Orbitrap 963 INSTRUMENT_TYPE: LC-ESI-Orbitrap
964 NUM PEAKS: 38 964 NUM PEAKS: 38
965 104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" 965 104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
966 127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" 966 127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
967 128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 967 128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
968 132.04463 290691.0 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" 968 132.04463 290691.0 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
969 134.0237 264912.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" 969 134.0237 264912.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
970 137.0152 94534.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 970 137.0152 94534.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
971 142.06526 75186.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 971 142.06526 75186.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
972 149.01559 214826.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" 972 149.01559 214826.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
973 150.0106 1405054.0 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" 973 150.0106 1405054.0 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
974 155.06065 232073.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 974 155.06065 232073.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
975 160.05058 254333.0 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" 975 160.05058 254333.0 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
976 162.01057 1521152.0 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" 976 162.01057 1521152.0 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True"
977 163.01862 86648.0 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" 977 163.01862 86648.0 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False"
978 163.03091 132653.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" 978 163.03091 132653.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
979 164.02652 208730.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" 979 164.02652 208730.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True"
980 165.03412 90438.0 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" 980 165.03412 90438.0 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
981 167.0258 357529.0 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" 981 167.0258 357529.0 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True"
982 168.02145 1690027.0 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" 982 168.02145 1690027.0 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
983 174.99464 101678.0 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" 983 174.99464 101678.0 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True"
984 177.01054 92638.0 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" 984 177.01054 92638.0 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True"
985 177.03394 231314.0 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" 985 177.03394 231314.0 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
986 179.02611 358184.0 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" 986 179.02611 358184.0 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True"
987 180.02089 413839.0 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" 987 180.02089 413839.0 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True"
988 182.03682 119810.0 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" 988 182.03682 119810.0 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True"
989 189.02151 643960.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" 989 189.02151 643960.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
990 190.00526 1446936.0 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" 990 190.00526 1446936.0 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True"
991 190.04744 486518.0 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" 991 190.04744 486518.0 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
992 194.03688 93119.0 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" 992 194.03688 93119.0 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True"
993 195.02061 551503.0 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" 993 195.02061 551503.0 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True"
994 203.01863 7362278.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" 994 203.01863 7362278.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
995 204.00897 308332.0 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" 995 204.00897 308332.0 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
996 207.02065 269934.0 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" 996 207.02065 269934.0 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True"
997 208.01628 221573.0 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" 997 208.01628 221573.0 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True"
998 215.04312 81774.0 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" 998 215.04312 81774.0 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
999 217.01668 489943.0 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" 999 217.01668 489943.0 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
1000 218.04218 536326.0 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" 1000 218.04218 536326.0 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
1001 219.03232 457473.0 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" 1001 219.03232 457473.0 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
1002 223.01553 87858.0 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" 1002 223.01553 87858.0 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"
1003 1003
1004 COMPOUND_NAME: Iprovalicarb
1004 SCANNUMBER: 3798 1005 SCANNUMBER: 3798
1005 IONMODE: positive 1006 IONMODE: positive
1006 SPECTRUMTYPE: Centroid 1007 SPECTRUMTYPE: Centroid
1007 FORMULA: C18H28N2O3 1008 FORMULA: C18H28N2O3
1008 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N 1009 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
1009 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C 1010 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
1010 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1011 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1011 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1012 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1012 IONIZATION: ESI+ 1013 IONIZATION: ESI+
1013 LICENSE: CC BY-NC 1014 LICENSE: CC BY-NC
1014 COMPOUND_NAME: Iprovalicarb
1015 RETENTION_TIME: 6.291288 1015 RETENTION_TIME: 6.291288
1016 PRECURSOR_MZ: 321.218 1016 PRECURSOR_MZ: 321.218
1017 ADDUCT: [M+H]+ 1017 ADDUCT: [M+H]+
1018 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1018 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1019 NUM PEAKS: 9 1019 NUM PEAKS: 9
1020 116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" 1020 116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
1021 117.10262 213026.0 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" 1021 117.10262 213026.0 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True"
1022 119.0857 8088768.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" 1022 119.0857 8088768.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True"
1023 144.06569 976637.0 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" 1023 144.06569 976637.0 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
1024 158.11795 349762.0 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" 1024 158.11795 349762.0 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
1025 161.09248 110448.0 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" 1025 161.09248 110448.0 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True"
1026 186.11298 1809182.0 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" 1026 186.11298 1809182.0 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
1027 203.13902 3619220.0 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" 1027 203.13902 3619220.0 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True"
1028 321.21719 658523.0 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" 1028 321.21719 658523.0 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"
1029 1029
1030 COMPOUND_NAME: Isoproturon
1030 SCANNUMBER: 2221 1031 SCANNUMBER: 2221
1031 IONMODE: positive 1032 IONMODE: positive
1032 SPECTRUMTYPE: Centroid 1033 SPECTRUMTYPE: Centroid
1033 FORMULA: C12H18N2O 1034 FORMULA: C12H18N2O
1034 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N 1035 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
1035 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C 1036 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
1036 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1037 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1037 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1038 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1038 IONIZATION: ESI+ 1039 IONIZATION: ESI+
1039 LICENSE: CC BY-NC 1040 LICENSE: CC BY-NC
1040 COMPOUND_NAME: Isoproturon
1041 RETENTION_TIME: 4.953308 1041 RETENTION_TIME: 4.953308
1042 PRECURSOR_MZ: 207.1494 1042 PRECURSOR_MZ: 207.1494
1043 ADDUCT: [M+H]+ 1043 ADDUCT: [M+H]+
1044 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1044 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1045 NUM PEAKS: 27 1045 NUM PEAKS: 27
1046 91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 1046 91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1047 92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1047 92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1048 93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1048 93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1049 93.07003 116103.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 1049 93.07003 116103.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
1050 94.06519 63492.0 1050 94.06519 63492.0
1051 95.04929 164116.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 1051 95.04929 164116.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1052 103.05439 51947.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 1052 103.05439 51947.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
1053 104.0621 43995.0 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" 1053 104.0621 43995.0 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
1054 105.04477 78368.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 1054 105.04477 78368.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1055 105.06991 101627.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" 1055 105.06991 101627.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
1056 106.06517 86652.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 1056 106.06517 86652.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
1057 107.08415 19657.0 1057 107.08415 19657.0
1058 107.08563 575392.0 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" 1058 107.08563 575392.0 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
1059 108.08108 26529.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 1059 108.08108 26529.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
1060 109.0651 34575.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 1060 109.0651 34575.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
1061 115.05431 109513.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 1061 115.05431 109513.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1062 117.06998 312366.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 1062 117.06998 312366.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
1063 118.06519 123299.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" 1063 118.06519 123299.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True"
1064 119.0606 36796.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 1064 119.0606 36796.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
1065 119.07315 606574.0 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" 1065 119.07315 606574.0 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False"
1066 120.04464 242145.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 1066 120.04464 242145.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1067 132.08089 72884.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 1067 132.08089 72884.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
1068 134.0966 1730390.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" 1068 134.0966 1730390.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True"
1069 137.09615 58215.0 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" 1069 137.09615 58215.0 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
1070 147.0919 129941.0 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" 1070 147.0919 129941.0 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
1071 162.09142 42617.0 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" 1071 162.09142 42617.0 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True"
1072 165.10242 74899.0 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" 1072 165.10242 74899.0 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"
1073 1073
1074 COMPOUND_NAME: Linuron
1074 SCANNUMBER: 3991 1075 SCANNUMBER: 3991
1075 IONMODE: positive 1076 IONMODE: positive
1076 SPECTRUMTYPE: Centroid 1077 SPECTRUMTYPE: Centroid
1077 FORMULA: C9H10N2O2Cl2 1078 FORMULA: C9H10N2O2Cl2
1078 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N 1079 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
1079 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C 1080 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1080 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1081 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1081 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1082 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1082 IONIZATION: ESI+ 1083 IONIZATION: ESI+
1083 LICENSE: CC BY-NC 1084 LICENSE: CC BY-NC
1084 COMPOUND_NAME: Linuron
1085 RETENTION_TIME: 6.428301 1085 RETENTION_TIME: 6.428301
1086 PRECURSOR_MZ: 249.0202 1086 PRECURSOR_MZ: 249.0202
1087 ADDUCT: [M+H]+ 1087 ADDUCT: [M+H]+
1088 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1088 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1089 NUM PEAKS: 17 1089 NUM PEAKS: 17
1090 123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 1090 123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
1091 125.00295 934482.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" 1091 125.00295 934482.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
1092 126.01085 53171.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" 1092 126.01085 53171.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
1093 127.0187 34132.0 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" 1093 127.0187 34132.0 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
1094 132.96072 2098030.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 1094 132.96072 2098030.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
1095 133.96875 42332.0 1095 133.96875 42332.0
1096 142.00574 58394.0 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" 1096 142.00574 58394.0 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
1097 153.02165 907640.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" 1097 153.02165 907640.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
1098 154.02942 31975.0 1098 154.02942 31975.0
1099 159.97182 1453641.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 1099 159.97182 1453641.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
1100 160.97951 1564652.0 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" 1100 160.97951 1564652.0 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
1101 165.02161 76894.0 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" 1101 165.02161 76894.0 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True"
1102 167.0009 34764.0 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" 1102 167.0009 34764.0 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
1103 173.98759 32777.0 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" 1103 173.98759 32777.0 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True"
1104 181.0168 457538.0 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" 1104 181.0168 457538.0 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
1105 182.02429 570846.0 1105 182.02429 570846.0
1106 216.99352 182540.0 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" 1106 216.99352 182540.0 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"
1107 1107
1108 COMPOUND_NAME: Metobromuron
1108 SCANNUMBER: 2948 1109 SCANNUMBER: 2948
1109 IONMODE: positive 1110 IONMODE: positive
1110 SPECTRUMTYPE: Centroid 1111 SPECTRUMTYPE: Centroid
1111 FORMULA: C9H11N2O2Br 1112 FORMULA: C9H11N2O2Br
1112 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N 1113 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
1113 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C 1114 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
1114 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1115 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1115 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1116 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1116 IONIZATION: ESI+ 1117 IONIZATION: ESI+
1117 LICENSE: CC BY-NC 1118 LICENSE: CC BY-NC
1118 COMPOUND_NAME: Metobromuron
1119 RETENTION_TIME: 5.555997 1119 RETENTION_TIME: 5.555997
1120 PRECURSOR_MZ: 259.0081 1120 PRECURSOR_MZ: 259.0081
1121 ADDUCT: [M+H]+ 1121 ADDUCT: [M+H]+
1122 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1122 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1123 NUM PEAKS: 15 1123 NUM PEAKS: 15
1124 90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" 1124 90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
1125 91.04183 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 1125 91.04183 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
1126 92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1126 92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1127 93.0575 47461.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1127 93.0575 47461.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1128 110.06014 105724.0 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" 1128 110.06014 105724.0 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
1129 119.0606 1438162.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 1129 119.0606 1438162.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
1130 120.06829 52547.0 1130 120.06829 52547.0
1131 131.06062 84354.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" 1131 131.06062 84354.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
1132 142.94916 1281698.0 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" 1132 142.94916 1281698.0 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
1133 147.05553 745419.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" 1133 147.05553 745419.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
1134 148.06332 717928.0 1134 148.06332 717928.0
1135 169.95995 3654354.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" 1135 169.95995 3654354.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True"
1136 170.96819 2866842.0 1136 170.96819 2866842.0
1137 183.97557 70285.0 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" 1137 183.97557 70285.0 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
1138 226.98169 352678.0 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" 1138 226.98169 352678.0 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"
1139 1139
1140 COMPOUND_NAME: Monolinuron
1140 SCANNUMBER: 2345 1141 SCANNUMBER: 2345
1141 IONMODE: positive 1142 IONMODE: positive
1142 SPECTRUMTYPE: Centroid 1143 SPECTRUMTYPE: Centroid
1143 FORMULA: C9H11N2O2Cl 1144 FORMULA: C9H11N2O2Cl
1144 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N 1145 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
1145 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C 1146 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
1146 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1147 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1147 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1148 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1148 IONIZATION: ESI+ 1149 IONIZATION: ESI+
1149 LICENSE: CC BY-NC 1150 LICENSE: CC BY-NC
1150 COMPOUND_NAME: Monolinuron
1151 RETENTION_TIME: 5.086284 1151 RETENTION_TIME: 5.086284
1152 PRECURSOR_MZ: 215.0587 1152 PRECURSOR_MZ: 215.0587
1153 ADDUCT: [M+H]+ 1153 ADDUCT: [M+H]+
1154 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1154 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1155 NUM PEAKS: 16 1155 NUM PEAKS: 16
1156 90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" 1156 90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
1157 91.04183 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 1157 91.04183 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
1158 92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1158 92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1159 93.0575 65470.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1159 93.0575 65470.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1160 98.99973 5081895.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 1160 98.99973 5081895.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
1161 100.00744 171810.0 1161 100.00744 171810.0
1162 119.0606 1725493.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 1162 119.0606 1725493.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
1163 120.06829 76212.0 1163 120.06829 76212.0
1164 126.01085 4292995.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" 1164 126.01085 4292995.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
1165 127.01831 4179362.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" 1165 127.01831 4179362.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
1166 131.06062 91755.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" 1166 131.06062 91755.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
1167 140.02657 95768.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" 1167 140.02657 95768.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
1168 141.02174 52283.0 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" 1168 141.02174 52283.0 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
1169 147.05553 873918.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" 1169 147.05553 873918.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
1170 148.06332 1071865.0 1170 148.06332 1071865.0
1171 183.03224 448058.0 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" 1171 183.03224 448058.0 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"
1172 1172
1173 COMPOUND_NAME: Fenoxycarb
1173 SCANNUMBER: 6056 1174 SCANNUMBER: 6056
1174 IONMODE: positive 1175 IONMODE: positive
1175 SPECTRUMTYPE: Centroid 1176 SPECTRUMTYPE: Centroid
1176 FORMULA: C17H19NO4 1177 FORMULA: C17H19NO4
1177 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N 1178 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
1178 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O 1179 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
1179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1180 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1181 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1181 IONIZATION: ESI+ 1182 IONIZATION: ESI+
1182 LICENSE: CC BY-NC 1183 LICENSE: CC BY-NC
1183 COMPOUND_NAME: Fenoxycarb
1184 RETENTION_TIME: 7.007411 1184 RETENTION_TIME: 7.007411
1185 PRECURSOR_MZ: 302.1392 1185 PRECURSOR_MZ: 302.1392
1186 ADDUCT: [M+H]+ 1186 ADDUCT: [M+H]+
1187 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1188 NUM PEAKS: 4 1188 NUM PEAKS: 4
1189 88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" 1189 88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
1190 116.07085 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" 1190 116.07085 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
1191 256.09756 3714539.0 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" 1191 256.09756 3714539.0 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True"
1192 302.13986 4154405.0 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" 1192 302.13986 4154405.0 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"
1193 1193
1194 COMPOUND_NAME: Fenuron
1194 SCANNUMBER: 1173 1195 SCANNUMBER: 1173
1195 IONMODE: positive 1196 IONMODE: positive
1196 SPECTRUMTYPE: Centroid 1197 SPECTRUMTYPE: Centroid
1197 FORMULA: C9H12N2O 1198 FORMULA: C9H12N2O
1198 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N 1199 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
1199 SMILES: CN(C(=Nc1ccccc1)O)C 1200 SMILES: CN(C(=Nc1ccccc1)O)C
1200 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1201 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1201 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1202 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1202 IONIZATION: ESI+ 1203 IONIZATION: ESI+
1203 LICENSE: CC BY-NC 1204 LICENSE: CC BY-NC
1204 COMPOUND_NAME: Fenuron
1205 RETENTION_TIME: 2.603287 1205 RETENTION_TIME: 2.603287
1206 PRECURSOR_MZ: 165.1026 1206 PRECURSOR_MZ: 165.1026
1207 ADDUCT: [M+H]+ 1207 ADDUCT: [M+H]+
1208 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1208 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1209 NUM PEAKS: 8 1209 NUM PEAKS: 8
1210 90.94795 13666.0 1210 90.94795 13666.0
1211 92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1211 92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1212 93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1212 93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1213 95.0478 10698.0 1213 95.0478 10698.0
1214 95.04929 620773.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 1214 95.04929 620773.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1215 104.96333 7099.0 1215 104.96333 7099.0
1216 105.04477 391134.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 1216 105.04477 391134.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1217 120.04464 89335.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 1217 120.04464 89335.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1218 1218
1219 COMPOUND_NAME: Isoprocarb
1219 SCANNUMBER: 2001 1220 SCANNUMBER: 2001
1220 IONMODE: positive 1221 IONMODE: positive
1221 SPECTRUMTYPE: Centroid 1222 SPECTRUMTYPE: Centroid
1222 FORMULA: C11H15NO2 1223 FORMULA: C11H15NO2
1223 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N 1224 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
1224 SMILES: CN=C(Oc1ccccc1C(C)C)O 1225 SMILES: CN=C(Oc1ccccc1C(C)C)O
1225 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1226 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1226 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1227 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1227 IONIZATION: ESI+ 1228 IONIZATION: ESI+
1228 LICENSE: CC BY-NC 1229 LICENSE: CC BY-NC
1229 COMPOUND_NAME: Isoprocarb
1230 RETENTION_TIME: 4.552796 1230 RETENTION_TIME: 4.552796
1231 PRECURSOR_MZ: 194.1181 1231 PRECURSOR_MZ: 194.1181
1232 ADDUCT: [M+H]+ 1232 ADDUCT: [M+H]+
1233 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1233 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1234 NUM PEAKS: 4 1234 NUM PEAKS: 4
1235 95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 1235 95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
1236 137.09615 1255669.0 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" 1236 137.09615 1255669.0 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
1237 152.07103 658146.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" 1237 152.07103 658146.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
1238 194.11743 393850.0 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" 1238 194.11743 393850.0 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"
1239 1239
1240 COMPOUND_NAME: Pyraclostrobin
1240 SCANNUMBER: 8910 1241 SCANNUMBER: 8910
1241 IONMODE: positive 1242 IONMODE: positive
1242 SPECTRUMTYPE: Centroid 1243 SPECTRUMTYPE: Centroid
1243 FORMULA: C19H18N3O4Cl 1244 FORMULA: C19H18N3O4Cl
1244 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N 1245 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
1245 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC 1246 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
1246 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1247 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1247 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1248 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1248 IONIZATION: ESI+ 1249 IONIZATION: ESI+
1249 LICENSE: CC BY-NC 1250 LICENSE: CC BY-NC
1250 COMPOUND_NAME: Pyraclostrobin
1251 RETENTION_TIME: 7.421628 1251 RETENTION_TIME: 7.421628
1252 PRECURSOR_MZ: 388.107 1252 PRECURSOR_MZ: 388.107
1253 ADDUCT: [M+H]+ 1253 ADDUCT: [M+H]+
1254 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1254 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1255 NUM PEAKS: 11 1255 NUM PEAKS: 11
1256 162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" 1256 162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
1257 163.06332 1950324.0 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" 1257 163.06332 1950324.0 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False"
1258 164.07108 4818863.0 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" 1258 164.07108 4818863.0 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True"
1259 194.08186 23217608.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" 1259 194.08186 23217608.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True"
1260 296.05423 282175.0 1260 296.05423 282175.0
1261 296.05969 5986147.0 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" 1261 296.05969 5986147.0 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True"
1262 324.05402 1024635.0 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" 1262 324.05402 1024635.0 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True"
1263 356.07611 701579.0 1263 356.07611 701579.0
1264 356.08151 2958382.0 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" 1264 356.08151 2958382.0 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
1265 357.08807 317478.0 1265 357.08807 317478.0
1266 388.10776 6476718.0 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" 1266 388.10776 6476718.0 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"
1267 1267
1268 COMPOUND_NAME: Siduron_1
1268 SCANNUMBER: 3358 1269 SCANNUMBER: 3358
1269 IONMODE: positive 1270 IONMODE: positive
1270 SPECTRUMTYPE: Centroid 1271 SPECTRUMTYPE: Centroid
1271 FORMULA: C14H20N2O 1272 FORMULA: C14H20N2O
1272 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N 1273 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1273 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O 1274 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1274 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1275 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1276 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1276 IONIZATION: ESI+ 1277 IONIZATION: ESI+
1277 LICENSE: CC BY-NC 1278 LICENSE: CC BY-NC
1278 COMPOUND_NAME: Siduron_1
1279 RETENTION_TIME: 5.922128 1279 RETENTION_TIME: 5.922128
1280 PRECURSOR_MZ: 233.1652 1280 PRECURSOR_MZ: 233.1652
1281 ADDUCT: [M+H]+ 1281 ADDUCT: [M+H]+
1282 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1282 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1283 NUM PEAKS: 8 1283 NUM PEAKS: 8
1284 92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1284 92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1285 93.0575 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1285 93.0575 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1286 94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 1286 94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
1287 95.04929 2073643.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 1287 95.04929 2073643.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1288 97.10134 599721.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" 1288 97.10134 599721.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
1289 105.04506 1075144.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 1289 105.04506 1075144.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1290 120.04464 1602718.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 1290 120.04464 1602718.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1291 137.07117 1760320.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" 1291 137.07117 1760320.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
1292 1292
1293 COMPOUND_NAME: Siduron_2
1293 SCANNUMBER: 3451 1294 SCANNUMBER: 3451
1294 IONMODE: positive 1295 IONMODE: positive
1295 SPECTRUMTYPE: Centroid 1296 SPECTRUMTYPE: Centroid
1296 FORMULA: C14H20N2O 1297 FORMULA: C14H20N2O
1297 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N 1298 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1298 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O 1299 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1299 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1300 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1301 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1301 IONIZATION: ESI+ 1302 IONIZATION: ESI+
1302 LICENSE: CC BY-NC 1303 LICENSE: CC BY-NC
1303 COMPOUND_NAME: Siduron_2
1304 RETENTION_TIME: 6.048454 1304 RETENTION_TIME: 6.048454
1305 PRECURSOR_MZ: 233.1654 1305 PRECURSOR_MZ: 233.1654
1306 ADDUCT: [M+H]+ 1306 ADDUCT: [M+H]+
1307 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1307 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1308 NUM PEAKS: 8 1308 NUM PEAKS: 8
1309 92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1309 92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1310 93.0575 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1310 93.0575 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1311 94.06519 3308508.0 1311 94.06519 3308508.0
1312 95.04929 491391.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 1312 95.04929 491391.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1313 97.10134 147324.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" 1313 97.10134 147324.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
1314 105.04477 331107.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 1314 105.04477 331107.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
1315 120.04464 414038.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 1315 120.04464 414038.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1316 137.07117 494688.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" 1316 137.07117 494688.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
1317 1317
1318 COMPOUND_NAME: Thiobencarb
1318 SCANNUMBER: 6489 1319 SCANNUMBER: 6489
1319 IONMODE: positive 1320 IONMODE: positive
1320 SPECTRUMTYPE: Centroid 1321 SPECTRUMTYPE: Centroid
1321 FORMULA: C12H16NOClS 1322 FORMULA: C12H16NOClS
1322 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N 1323 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
1323 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC 1324 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
1324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1326 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1326 IONIZATION: ESI+ 1327 IONIZATION: ESI+
1327 LICENSE: CC BY-NC 1328 LICENSE: CC BY-NC
1328 COMPOUND_NAME: Thiobencarb
1329 RETENTION_TIME: 7.094566 1329 RETENTION_TIME: 7.094566
1330 PRECURSOR_MZ: 258.0717 1330 PRECURSOR_MZ: 258.0717
1331 ADDUCT: [M+H]+ 1331 ADDUCT: [M+H]+
1332 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1332 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1333 NUM PEAKS: 3 1333 NUM PEAKS: 3
1334 89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 1334 89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
1335 98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 1335 98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
1336 125.01533 28327212.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 1336 125.01533 28327212.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
1337 1337
1338 COMPOUND_NAME: Triflumuron
1338 SCANNUMBER: 5946 1339 SCANNUMBER: 5946
1339 IONMODE: positive 1340 IONMODE: positive
1340 SPECTRUMTYPE: Centroid 1341 SPECTRUMTYPE: Centroid
1341 FORMULA: C15H10N2O3ClF3 1342 FORMULA: C15H10N2O3ClF3
1342 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N 1343 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
1343 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F 1344 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
1344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1346 IONIZATION: ESI+ 1347 IONIZATION: ESI+
1347 LICENSE: CC BY-NC 1348 LICENSE: CC BY-NC
1348 COMPOUND_NAME: Triflumuron
1349 RETENTION_TIME: 6.978649 1349 RETENTION_TIME: 6.978649
1350 PRECURSOR_MZ: 359.0412 1350 PRECURSOR_MZ: 359.0412
1351 ADDUCT: [M+H]+ 1351 ADDUCT: [M+H]+
1352 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1353 NUM PEAKS: 7 1353 NUM PEAKS: 7
1354 113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 1354 113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
1355 129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 1355 129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
1356 138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" 1356 138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
1357 138.99484 9851099.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 1357 138.99484 9851099.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
1358 139.00452 474854.0 1358 139.00452 474854.0
1359 156.02116 3353307.0 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" 1359 156.02116 3353307.0 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True"
1360 178.04784 200379.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" 1360 178.04784 200379.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
1361 1361
1362 COMPOUND_NAME: Propham
1362 SCANNUMBER: 3629 1363 SCANNUMBER: 3629
1363 IONMODE: positive 1364 IONMODE: positive
1364 SPECTRUMTYPE: Centroid 1365 SPECTRUMTYPE: Centroid
1365 FORMULA: C10H13NO2 1366 FORMULA: C10H13NO2
1366 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N 1367 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
1367 SMILES: CC(OC(=Nc1ccccc1)O)C 1368 SMILES: CC(OC(=Nc1ccccc1)O)C
1368 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1369 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1369 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1370 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1370 IONIZATION: ESI+ 1371 IONIZATION: ESI+
1371 LICENSE: CC BY-NC 1372 LICENSE: CC BY-NC
1372 COMPOUND_NAME: Propham
1373 RETENTION_TIME: 6.134321 1373 RETENTION_TIME: 6.134321
1374 PRECURSOR_MZ: 180.1022 1374 PRECURSOR_MZ: 180.1022
1375 ADDUCT: [M+H]+ 1375 ADDUCT: [M+H]+
1376 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1376 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1377 NUM PEAKS: 13 1377 NUM PEAKS: 13
1378 91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 1378 91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1379 93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1379 93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1380 95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 1380 95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
1381 96.04461 67785.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 1381 96.04461 67785.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
1382 97.02845 206258.0 1382 97.02845 206258.0
1383 105.0335 4841.0 1383 105.0335 4841.0
1384 105.04477 6538.0 1384 105.04477 6538.0
1385 106.02882 185730.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" 1385 106.02882 185730.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
1386 109.02843 2611.0 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" 1386 109.02843 2611.0 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
1387 117.0574 2236.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 1387 117.0574 2236.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
1388 124.03935 187312.0 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" 1388 124.03935 187312.0 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
1389 134.0237 14609.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" 1389 134.0237 14609.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
1390 152.0343 3135.0 1390 152.0343 3135.0
1391 1391
1392 COMPOUND_NAME: Propoxur
1392 SCANNUMBER: 1562 1393 SCANNUMBER: 1562
1393 IONMODE: positive 1394 IONMODE: positive
1394 SPECTRUMTYPE: Centroid 1395 SPECTRUMTYPE: Centroid
1395 FORMULA: C11H15NO3 1396 FORMULA: C11H15NO3
1396 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N 1397 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
1397 SMILES: CN=C(Oc1ccccc1OC(C)C)O 1398 SMILES: CN=C(Oc1ccccc1OC(C)C)O
1398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1400 IONIZATION: ESI+ 1401 IONIZATION: ESI+
1401 LICENSE: CC BY-NC 1402 LICENSE: CC BY-NC
1402 COMPOUND_NAME: Propoxur
1403 RETENTION_TIME: 3.894733 1403 RETENTION_TIME: 3.894733
1404 PRECURSOR_MZ: 210.1129 1404 PRECURSOR_MZ: 210.1129
1405 ADDUCT: [M+H]+ 1405 ADDUCT: [M+H]+
1406 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1406 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1407 NUM PEAKS: 6 1407 NUM PEAKS: 6
1408 93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 1408 93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
1409 111.04436 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" 1409 111.04436 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
1410 153.09126 254920.0 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" 1410 153.09126 254920.0 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True"
1411 168.06589 785437.0 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" 1411 168.06589 785437.0 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True"
1412 199.97662 26875.0 1412 199.97662 26875.0
1413 210.11256 38244.0 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" 1413 210.11256 38244.0 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"
1414 1414
1415 COMPOUND_NAME: Neburon
1415 SCANNUMBER: 4942 1416 SCANNUMBER: 4942
1416 IONMODE: positive 1417 IONMODE: positive
1417 SPECTRUMTYPE: Centroid 1418 SPECTRUMTYPE: Centroid
1418 FORMULA: C12H16N2OCl2 1419 FORMULA: C12H16N2OCl2
1419 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N 1420 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
1420 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C 1421 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1423 IONIZATION: ESI+ 1424 IONIZATION: ESI+
1424 LICENSE: CC BY-NC 1425 LICENSE: CC BY-NC
1425 COMPOUND_NAME: Neburon
1426 RETENTION_TIME: 6.834164 1426 RETENTION_TIME: 6.834164
1427 PRECURSOR_MZ: 275.0721 1427 PRECURSOR_MZ: 275.0721
1428 ADDUCT: [M+H]+ 1428 ADDUCT: [M+H]+
1429 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1429 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1430 NUM PEAKS: 12 1430 NUM PEAKS: 12
1431 88.11217 614563.0 1431 88.11217 614563.0
1432 114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" 1432 114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
1433 123.99487 30163.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 1433 123.99487 30163.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
1434 125.00258 66386.0 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" 1434 125.00258 66386.0 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
1435 127.01831 315476.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" 1435 127.01831 315476.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
1436 132.96072 198326.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 1436 132.96072 198326.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
1437 152.99777 149347.0 1437 152.99777 149347.0
1438 159.97182 1502459.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 1438 159.97182 1502459.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
1439 161.98734 127589.0 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" 1439 161.98734 127589.0 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True"
1440 172.9666 45053.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 1440 172.9666 45053.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
1441 173.50816 20256.0 1441 173.50816 20256.0
1442 187.96652 106090.0 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" 1442 187.96652 106090.0 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
1443 1443
1444 COMPOUND_NAME: Pirimicarb
1444 SCANNUMBER: 1410 1445 SCANNUMBER: 1410
1445 IONMODE: positive 1446 IONMODE: positive
1446 SPECTRUMTYPE: Centroid 1447 SPECTRUMTYPE: Centroid
1447 FORMULA: C11H18N4O2 1448 FORMULA: C11H18N4O2
1448 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N 1449 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
1449 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C 1450 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
1450 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1451 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1451 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1452 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1452 IONIZATION: ESI+ 1453 IONIZATION: ESI+
1453 LICENSE: CC BY-NC 1454 LICENSE: CC BY-NC
1454 COMPOUND_NAME: Pirimicarb
1455 RETENTION_TIME: 2.886323 1455 RETENTION_TIME: 2.886323
1456 PRECURSOR_MZ: 239.1508 1456 PRECURSOR_MZ: 239.1508
1457 ADDUCT: [M+H]+ 1457 ADDUCT: [M+H]+
1458 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1458 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1459 NUM PEAKS: 16 1459 NUM PEAKS: 16
1460 85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" 1460 85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
1461 94.05271 17085.0 1461 94.05271 17085.0
1462 109.07641 1234692.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" 1462 109.07641 1234692.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
1463 123.0557 18419.0 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" 1463 123.0557 18419.0 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
1464 124.06345 155955.0 1464 124.06345 155955.0
1465 137.07117 726268.0 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" 1465 137.07117 726268.0 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
1466 138.0789 659866.0 1466 138.0789 659866.0
1467 139.08681 37108.0 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" 1467 139.08681 37108.0 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
1468 150.10287 446134.0 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" 1468 150.10287 446134.0 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
1469 152.08211 433568.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" 1469 152.08211 433568.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
1470 166.09756 38582.0 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" 1470 166.09756 38582.0 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
1471 167.10577 250650.0 1471 167.10577 250650.0
1472 168.11327 14402.0 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" 1472 168.11327 14402.0 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True"
1473 180.11363 53047.0 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" 1473 180.11363 53047.0 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
1474 182.12914 1046026.0 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" 1474 182.12914 1046026.0 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
1475 195.16029 68565.0 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" 1475 195.16029 68565.0 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
1476 1476
1477 COMPOUND_NAME: Promecarb
1477 SCANNUMBER: 3089 1478 SCANNUMBER: 3089
1478 IONMODE: positive 1479 IONMODE: positive
1479 SPECTRUMTYPE: Centroid 1480 SPECTRUMTYPE: Centroid
1480 FORMULA: C12H17NO2 1481 FORMULA: C12H17NO2
1481 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N 1482 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
1482 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O 1483 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
1483 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1484 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1484 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1485 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1485 IONIZATION: ESI+ 1486 IONIZATION: ESI+
1486 LICENSE: CC BY-NC 1487 LICENSE: CC BY-NC
1487 COMPOUND_NAME: Promecarb
1488 RETENTION_TIME: 5.65392 1488 RETENTION_TIME: 5.65392
1489 PRECURSOR_MZ: 208.1339 1489 PRECURSOR_MZ: 208.1339
1490 ADDUCT: [M+H]+ 1490 ADDUCT: [M+H]+
1491 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1491 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1492 NUM PEAKS: 3 1492 NUM PEAKS: 3
1493 109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" 1493 109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
1494 151.1118 3833728.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" 1494 151.1118 3833728.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True"
1495 208.13309 173991.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" 1495 208.13309 173991.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"
1496 1496
1497 COMPOUND_NAME: Ametryn
1497 SCANNUMBER: 2984 1498 SCANNUMBER: 2984
1498 IONMODE: positive 1499 IONMODE: positive
1499 SPECTRUMTYPE: Centroid 1500 SPECTRUMTYPE: Centroid
1500 FORMULA: C9H17N5S 1501 FORMULA: C9H17N5S
1501 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N 1502 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
1502 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 1503 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
1503 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1504 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1504 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1505 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1505 IONIZATION: ESI+ 1506 IONIZATION: ESI+
1506 LICENSE: CC BY-NC 1507 LICENSE: CC BY-NC
1507 COMPOUND_NAME: Ametryn
1508 RETENTION_TIME: 4.38309 1508 RETENTION_TIME: 4.38309
1509 PRECURSOR_MZ: 228.1282 1509 PRECURSOR_MZ: 228.1282
1510 ADDUCT: [M+H]+ 1510 ADDUCT: [M+H]+
1511 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1511 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1512 NUM PEAKS: 15 1512 NUM PEAKS: 15
1513 85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 1513 85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
1514 91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 1514 91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
1515 96.05421 57071.0 1515 96.05421 57071.0
1516 96.05572 4102907.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" 1516 96.05572 4102907.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
1517 102.03746 125646.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 1517 102.03746 125646.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
1518 110.04619 527391.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 1518 110.04619 527391.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
1519 113.08218 433234.0 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" 1519 113.08218 433234.0 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
1520 116.0279 3479269.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 1520 116.0279 3479269.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
1521 138.07761 1659836.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 1521 138.07761 1659836.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
1522 140.09331 43027.0 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" 1522 140.09331 43027.0 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
1523 144.05919 1428619.0 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" 1523 144.05919 1428619.0 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
1524 158.04967 1355067.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 1524 158.04967 1355067.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
1525 184.06534 61690.0 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" 1525 184.06534 61690.0 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True"
1526 186.08095 4152044.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" 1526 186.08095 4152044.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
1527 228.12772 94575.0 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" 1527 228.12772 94575.0 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"
1528 1528
1529 COMPOUND_NAME: Azoxystrobin
1529 SCANNUMBER: 7002 1530 SCANNUMBER: 7002
1530 IONMODE: positive 1531 IONMODE: positive
1531 SPECTRUMTYPE: Centroid 1532 SPECTRUMTYPE: Centroid
1532 FORMULA: C22H17N3O5 1533 FORMULA: C22H17N3O5
1533 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N 1534 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
1534 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC 1535 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
1535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1536 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1537 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1537 IONIZATION: ESI+ 1538 IONIZATION: ESI+
1538 LICENSE: CC BY-NC 1539 LICENSE: CC BY-NC
1539 COMPOUND_NAME: Azoxystrobin
1540 RETENTION_TIME: 6.9269 1540 RETENTION_TIME: 6.9269
1541 PRECURSOR_MZ: 404.1249 1541 PRECURSOR_MZ: 404.1249
1542 ADDUCT: [M+H]+ 1542 ADDUCT: [M+H]+
1543 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1543 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1544 NUM PEAKS: 46 1544 NUM PEAKS: 46
1545 120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" 1545 120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
1546 129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" 1546 129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
1547 130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" 1547 130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
1548 133.05293 386291.0 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" 1548 133.05293 386291.0 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
1549 134.06076 1413032.0 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" 1549 134.06076 1413032.0 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
1550 141.04556 164042.0 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" 1550 141.04556 164042.0 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
1551 143.06114 793237.0 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" 1551 143.06114 793237.0 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
1552 145.02927 438571.0 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" 1552 145.02927 438571.0 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
1553 145.0527 469026.0 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" 1553 145.0527 469026.0 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
1554 155.06116 174099.0 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" 1554 155.06116 174099.0 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
1555 156.04523 1265874.0 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" 1555 156.04523 1265874.0 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
1556 169.04019 657911.0 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" 1556 169.04019 657911.0 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True"
1557 170.04799 171763.0 1557 170.04799 171763.0
1558 171.03239 360415.0 1558 171.03239 360415.0
1559 171.05582 571918.0 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" 1559 171.05582 571918.0 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True"
1560 172.03992 1796369.0 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" 1560 172.03992 1796369.0 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True"
1561 173.04782 282353.0 1561 173.04782 282353.0
1562 177.05542 349400.0 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" 1562 177.05542 349400.0 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True"
1563 182.04868 292236.0 1563 182.04868 292236.0
1564 182.0724 305597.0 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" 1564 182.0724 305597.0 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
1565 183.05617 4029271.0 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" 1565 183.05617 4029271.0 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True"
1566 199.05089 723420.0 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" 1566 199.05089 723420.0 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True"
1567 200.03506 1025293.0 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" 1567 200.03506 1025293.0 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True"
1568 201.04263 1807636.0 1568 201.04263 1807636.0
1569 201.06636 510108.0 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" 1569 201.06636 510108.0 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True"
1570 210.04311 1974682.0 1570 210.04311 1974682.0
1571 210.0668 342264.0 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" 1571 210.0668 342264.0 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
1572 211.05078 355209.0 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" 1572 211.05078 355209.0 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
1573 216.06657 1168439.0 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" 1573 216.06657 1168439.0 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True"
1574 246.07988 182890.0 1574 246.07988 182890.0
1575 272.0834 1282380.0 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" 1575 272.0834 1282380.0 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
1576 273.06769 795436.0 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" 1576 273.06769 795436.0 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
1577 273.0907 1168355.0 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" 1577 273.0907 1168355.0 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
1578 274.07443 221912.0 1578 274.07443 221912.0
1579 275.08304 260482.0 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" 1579 275.08304 260482.0 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
1580 287.08322 453884.0 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" 1580 287.08322 453884.0 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
1581 288.06744 172169.0 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" 1581 288.06744 172169.0 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
1582 300.07855 1244681.0 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" 1582 300.07855 1244681.0 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
1583 301.08551 3241347.0 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" 1583 301.08551 3241347.0 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False"
1584 312.07855 219216.0 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" 1584 312.07855 219216.0 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
1585 315.10245 205186.0 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" 1585 315.10245 205186.0 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
1586 316.10916 292099.0 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" 1586 316.10916 292099.0 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True"
1587 328.07382 3766201.0 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" 1587 328.07382 3766201.0 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
1588 329.08087 15964814.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" 1588 329.08087 15964814.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False"
1589 344.10461 2718360.0 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" 1589 344.10461 2718360.0 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True"
1590 372.10004 167044.0 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" 1590 372.10004 167044.0 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
1591 1591
1592 COMPOUND_NAME: Benalaxyl
1592 SCANNUMBER: 7850 1593 SCANNUMBER: 7850
1593 IONMODE: positive 1594 IONMODE: positive
1594 SPECTRUMTYPE: Centroid 1595 SPECTRUMTYPE: Centroid
1595 FORMULA: C20H23NO3 1596 FORMULA: C20H23NO3
1596 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N 1597 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
1597 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C 1598 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
1598 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1599 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1599 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1600 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1600 IONIZATION: ESI+ 1601 IONIZATION: ESI+
1601 LICENSE: CC BY-NC 1602 LICENSE: CC BY-NC
1602 COMPOUND_NAME: Benalaxyl
1603 RETENTION_TIME: 7.079875 1603 RETENTION_TIME: 7.079875
1604 PRECURSOR_MZ: 326.1756 1604 PRECURSOR_MZ: 326.1756
1605 ADDUCT: [M+H]+ 1605 ADDUCT: [M+H]+
1606 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1606 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1607 NUM PEAKS: 8 1607 NUM PEAKS: 8
1608 91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 1608 91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
1609 105.0702 367839.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" 1609 105.0702 367839.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
1610 106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 1610 106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
1611 120.081 385637.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" 1611 120.081 385637.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
1612 121.08883 11501126.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" 1612 121.08883 11501126.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
1613 122.09673 517871.0 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" 1613 122.09673 517871.0 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
1614 133.08878 546024.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 1614 133.08878 546024.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
1615 148.11217 23207426.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" 1615 148.11217 23207426.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
1616 1616
1617 COMPOUND_NAME: Boscalid
1617 SCANNUMBER: 6328 1618 SCANNUMBER: 6328
1618 IONMODE: positive 1619 IONMODE: positive
1619 SPECTRUMTYPE: Centroid 1620 SPECTRUMTYPE: Centroid
1620 FORMULA: C18H12N2OCl2 1621 FORMULA: C18H12N2OCl2
1621 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N 1622 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
1622 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O 1623 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
1623 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1624 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1624 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1625 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1625 IONIZATION: ESI+ 1626 IONIZATION: ESI+
1626 LICENSE: CC BY-NC 1627 LICENSE: CC BY-NC
1627 COMPOUND_NAME: Boscalid
1628 RETENTION_TIME: 6.811709 1628 RETENTION_TIME: 6.811709
1629 PRECURSOR_MZ: 343.0408 1629 PRECURSOR_MZ: 343.0408
1630 ADDUCT: [M+H]+ 1630 ADDUCT: [M+H]+
1631 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1631 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1632 NUM PEAKS: 27 1632 NUM PEAKS: 27
1633 96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 1633 96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
1634 111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" 1634 111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
1635 112.03961 562594.0 1635 112.03961 562594.0
1636 114.01087 183518.0 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" 1636 114.01087 183518.0 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
1637 130.00558 256565.0 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" 1637 130.00558 256565.0 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
1638 139.99011 1220289.0 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" 1638 139.99011 1220289.0 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
1639 152.06248 66998.0 1639 152.06248 66998.0
1640 216.08105 60699.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" 1640 216.08105 60699.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
1641 227.07349 93814.0 1641 227.07349 93814.0
1642 228.08148 96430.0 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" 1642 228.08148 96430.0 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
1643 229.08876 93365.0 1643 229.08876 93365.0
1644 230.03716 77307.0 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" 1644 230.03716 77307.0 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True"
1645 238.04195 58994.0 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" 1645 238.04195 58994.0 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
1646 242.08464 181011.0 1646 242.08464 181011.0
1647 243.09259 680474.0 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" 1647 243.09259 680474.0 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
1648 244.09969 317520.0 1648 244.09969 317520.0
1649 253.07672 424600.0 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" 1649 253.07672 424600.0 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True"
1650 254.08458 657164.0 1650 254.08458 657164.0
1651 264.05807 118437.0 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" 1651 264.05807 118437.0 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
1652 270.07944 187992.0 1652 270.07944 187992.0
1653 271.08762 5868577.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" 1653 271.08762 5868577.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True"
1654 272.09424 5476461.0 1654 272.09424 5476461.0
1655 279.0686 68522.0 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" 1655 279.0686 68522.0 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
1656 289.05276 1245064.0 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" 1656 289.05276 1245064.0 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True"
1657 305.04871 107573.0 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" 1657 305.04871 107573.0 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
1658 306.05643 72921.0 1658 306.05643 72921.0
1659 307.06335 2958245.0 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" 1659 307.06335 2958245.0 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
1660 1660
1661 COMPOUND_NAME: Carbetamide
1661 SCANNUMBER: 2756 1662 SCANNUMBER: 2756
1662 IONMODE: positive 1663 IONMODE: positive
1663 SPECTRUMTYPE: Centroid 1664 SPECTRUMTYPE: Centroid
1664 FORMULA: C12H16N2O3 1665 FORMULA: C12H16N2O3
1665 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N 1666 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
1666 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O 1667 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
1667 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1668 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1668 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1669 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1669 IONIZATION: ESI+ 1670 IONIZATION: ESI+
1670 LICENSE: CC BY-NC 1671 LICENSE: CC BY-NC
1671 COMPOUND_NAME: Carbetamide
1672 RETENTION_TIME: 3.923062 1672 RETENTION_TIME: 3.923062
1673 PRECURSOR_MZ: 237.1238 1673 PRECURSOR_MZ: 237.1238
1674 ADDUCT: [M+H]+ 1674 ADDUCT: [M+H]+
1675 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1675 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1676 NUM PEAKS: 12 1676 NUM PEAKS: 12
1677 85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" 1677 85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
1678 100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" 1678 100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
1679 118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" 1679 118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
1680 120.04464 757563.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 1680 120.04464 757563.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
1681 126.01047 99599.0 1681 126.01047 99599.0
1682 138.05496 54640.0 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" 1682 138.05496 54640.0 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
1683 144.06567 88684.0 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" 1683 144.06567 88684.0 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
1684 164.0705 45687.0 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" 1684 164.0705 45687.0 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True"
1685 192.0659 2143350.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" 1685 192.0659 2143350.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
1686 237.07993 102575.0 1686 237.07993 102575.0
1687 237.09068 314588.0 1687 237.09068 314588.0
1688 237.12401 187935.0 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" 1688 237.12401 187935.0 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"
1689 1689
1690 COMPOUND_NAME: Carfentrazone ethyl
1690 SCANNUMBER: 6914 1691 SCANNUMBER: 6914
1691 IONMODE: positive 1692 IONMODE: positive
1692 SPECTRUMTYPE: Centroid 1693 SPECTRUMTYPE: Centroid
1693 FORMULA: C15H14N3O3Cl2F3 1694 FORMULA: C15H14N3O3Cl2F3
1694 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N 1695 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
1695 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl 1696 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
1696 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1697 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1697 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1698 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1698 IONIZATION: ESI+ 1699 IONIZATION: ESI+
1699 LICENSE: CC BY-NC 1700 LICENSE: CC BY-NC
1700 COMPOUND_NAME: Carfentrazone ethyl
1701 RETENTION_TIME: 6.898515 1701 RETENTION_TIME: 6.898515
1702 PRECURSOR_MZ: 412.045 1702 PRECURSOR_MZ: 412.045
1703 ADDUCT: [M+H]+ 1703 ADDUCT: [M+H]+
1704 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1704 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1705 NUM PEAKS: 75 1705 NUM PEAKS: 75
1706 87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" 1706 87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
1707 92.03108 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" 1707 92.03108 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
1708 140.99028 93612.0 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" 1708 140.99028 93612.0 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
1709 168.00159 290200.0 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" 1709 168.00159 290200.0 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
1710 168.98535 256214.0 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" 1710 168.98535 256214.0 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
1711 169.00954 280404.0 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" 1711 169.00954 280404.0 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
1712 169.99326 139258.0 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" 1712 169.99326 139258.0 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
1713 176.0387 59605.0 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" 1713 176.0387 59605.0 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
1714 176.96758 2472383.0 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" 1714 176.96758 2472383.0 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
1715 183.0123 267100.0 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" 1715 183.0123 267100.0 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True"
1716 183.99632 81664.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" 1716 183.99632 81664.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
1717 186.01216 91455.0 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" 1717 186.01216 91455.0 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
1718 194.98845 136592.0 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" 1718 194.98845 136592.0 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
1719 195.99637 326492.0 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" 1719 195.99637 326492.0 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
1720 197.00471 52605.0 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" 1720 197.00471 52605.0 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
1721 201.9623 154634.0 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" 1721 201.9623 154634.0 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True"
1722 203.97847 447264.0 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" 1722 203.97847 447264.0 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True"
1723 204.96245 1832179.0 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" 1723 204.96245 1832179.0 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
1724 206.02895 92544.0 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" 1724 206.02895 92544.0 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
1725 207.03662 171674.0 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" 1725 207.03662 171674.0 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
1726 209.02803 384802.0 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" 1726 209.02803 384802.0 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
1727 209.99982 113563.0 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" 1727 209.99982 113563.0 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False"
1728 211.00719 472507.0 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" 1728 211.00719 472507.0 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
1729 212.01517 66934.0 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" 1729 212.01517 66934.0 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False"
1730 213.00288 312895.0 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" 1730 213.00288 312895.0 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
1731 214.01096 51013.0 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" 1731 214.01096 51013.0 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
1732 215.02534 55407.0 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" 1732 215.02534 55407.0 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
1733 220.9915 95557.0 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" 1733 220.9915 95557.0 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
1734 221.97609 58129.0 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" 1734 221.97609 58129.0 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
1735 222.00006 181469.0 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" 1735 222.00006 181469.0 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False"
1736 223.00748 74723.0 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" 1736 223.00748 74723.0 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True"
1737 223.9912 1241221.0 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" 1737 223.9912 1241221.0 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
1738 226.03568 99992.0 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" 1738 226.03568 99992.0 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
1739 227.98999 56867.0 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" 1739 227.98999 56867.0 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
1740 228.9734 154659.0 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" 1740 228.9734 154659.0 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
1741 228.99759 849754.0 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" 1741 228.99759 849754.0 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
1742 229.9576 291454.0 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" 1742 229.9576 291454.0 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True"
1743 230.96507 364210.0 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" 1743 230.96507 364210.0 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False"
1744 231.97353 309882.0 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" 1744 231.97353 309882.0 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True"
1745 232.98094 634253.0 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" 1745 232.98094 634253.0 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False"
1746 233.00957 190835.0 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" 1746 233.00957 190835.0 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
1747 233.99303 64478.0 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" 1747 233.99303 64478.0 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
1748 236.01566 50291.0 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" 1748 236.01566 50291.0 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
1749 239.00291 79639.0 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" 1749 239.00291 79639.0 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
1750 240.99757 4112806.0 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" 1750 240.99757 4112806.0 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
1751 242.00581 1279056.0 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" 1751 242.00581 1279056.0 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
1752 246.98367 100821.0 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" 1752 246.98367 100821.0 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True"
1753 248.98016 83634.0 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" 1753 248.98016 83634.0 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
1754 248.9865 48588.0 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" 1754 248.9865 48588.0 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
1755 249.9944 112801.0 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" 1755 249.9944 112801.0 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
1756 251.02658 84213.0 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" 1756 251.02658 84213.0 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
1757 252.03403 720952.0 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" 1757 252.03403 720952.0 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
1758 256.96869 464576.0 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" 1758 256.96869 464576.0 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
1759 257.95212 120792.0 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" 1759 257.95212 120792.0 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True"
1760 258.96021 600062.0 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" 1760 258.96021 600062.0 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False"
1761 261.00433 486923.0 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" 1761 261.00433 486923.0 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True"
1762 268.00449 56951.0 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" 1762 268.00449 56951.0 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
1763 268.99277 70677.0 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" 1763 268.99277 70677.0 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
1764 270.00082 107703.0 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" 1764 270.00082 107703.0 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
1765 270.98462 439596.0 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" 1765 270.98462 439596.0 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True"
1766 274.97897 367619.0 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" 1766 274.97897 367619.0 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True"
1767 276.97476 4577284.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" 1767 276.97476 4577284.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
1768 280.02945 127558.0 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" 1768 280.02945 127558.0 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
1769 282.0246 396042.0 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" 1769 282.0246 396042.0 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
1770 284.96323 117220.0 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" 1770 284.96323 117220.0 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
1771 288.01102 1894072.0 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" 1771 288.01102 1894072.0 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
1772 290.03122 319337.0 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" 1772 290.03122 319337.0 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
1773 298.97946 85527.0 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" 1773 298.97946 85527.0 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True"
1774 302.03137 2921622.0 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" 1774 302.03137 2921622.0 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
1775 303.0383 181158.0 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" 1775 303.0383 181158.0 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
1776 316.00662 372285.0 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" 1776 316.00662 372285.0 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
1777 318.00153 484008.0 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" 1777 318.00153 484008.0 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True"
1778 320.04153 58056.0 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" 1778 320.04153 58056.0 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
1779 338.00775 410316.0 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" 1779 338.00775 410316.0 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True"
1780 345.99677 2618042.0 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" 1780 345.99677 2618042.0 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
1781 1781
1782 COMPOUND_NAME: Chlorantraniliprole
1782 SCANNUMBER: 5260 1783 SCANNUMBER: 5260
1783 IONMODE: positive 1784 IONMODE: positive
1784 SPECTRUMTYPE: Centroid 1785 SPECTRUMTYPE: Centroid
1785 FORMULA: C18H14N5O2BrCl2 1786 FORMULA: C18H14N5O2BrCl2
1786 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N 1787 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
1787 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O 1788 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
1788 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1789 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1789 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1790 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1790 IONIZATION: ESI+ 1791 IONIZATION: ESI+
1791 LICENSE: CC BY-NC 1792 LICENSE: CC BY-NC
1792 COMPOUND_NAME: Chlorantraniliprole
1793 RETENTION_TIME: 6.589343 1793 RETENTION_TIME: 6.589343
1794 PRECURSOR_MZ: 481.9785 1794 PRECURSOR_MZ: 481.9785
1795 ADDUCT: [M+H]+ 1795 ADDUCT: [M+H]+
1796 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1796 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1797 NUM PEAKS: 4 1797 NUM PEAKS: 4
1798 283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" 1798 283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
1799 450.93774 4907420.0 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" 1799 450.93774 4907420.0 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True"
1800 463.96796 71876.0 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" 1800 463.96796 71876.0 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True"
1801 481.97949 1501231.0 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" 1801 481.97949 1501231.0 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"
1802 1802
1803 COMPOUND_NAME: Clofentezine
1803 SCANNUMBER: 9818 1804 SCANNUMBER: 9818
1804 IONMODE: positive 1805 IONMODE: positive
1805 SPECTRUMTYPE: Centroid 1806 SPECTRUMTYPE: Centroid
1806 FORMULA: C14H8N4Cl2 1807 FORMULA: C14H8N4Cl2
1807 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N 1808 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
1808 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl 1809 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
1809 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1810 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1810 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1811 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1811 IONIZATION: ESI+ 1812 IONIZATION: ESI+
1812 LICENSE: CC BY-NC 1813 LICENSE: CC BY-NC
1813 COMPOUND_NAME: Clofentezine
1814 RETENTION_TIME: 7.397017 1814 RETENTION_TIME: 7.397017
1815 PRECURSOR_MZ: 303.0207 1815 PRECURSOR_MZ: 303.0207
1816 ADDUCT: [M+H]+ 1816 ADDUCT: [M+H]+
1817 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1817 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1818 NUM PEAKS: 5 1818 NUM PEAKS: 5
1819 92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 1819 92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
1820 102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" 1820 102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
1821 120.04463 495630.0 1821 120.04463 495630.0
1822 130.04021 2783936.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" 1822 130.04021 2783936.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True"
1823 138.01057 2494447.0 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" 1823 138.01057 2494447.0 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
1824 1824
1825 COMPOUND_NAME: Cyprodinil
1825 SCANNUMBER: 5584 1826 SCANNUMBER: 5584
1826 IONMODE: positive 1827 IONMODE: positive
1827 SPECTRUMTYPE: Centroid 1828 SPECTRUMTYPE: Centroid
1828 FORMULA: C14H15N3 1829 FORMULA: C14H15N3
1829 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N 1830 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
1830 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 1831 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
1831 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1832 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1832 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1833 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1833 IONIZATION: ESI+ 1834 IONIZATION: ESI+
1834 LICENSE: CC BY-NC 1835 LICENSE: CC BY-NC
1835 COMPOUND_NAME: Cyprodinil
1836 RETENTION_TIME: 6.669806 1836 RETENTION_TIME: 6.669806
1837 PRECURSOR_MZ: 226.1346 1837 PRECURSOR_MZ: 226.1346
1838 ADDUCT: [M+H]+ 1838 ADDUCT: [M+H]+
1839 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1839 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1840 NUM PEAKS: 68 1840 NUM PEAKS: 68
1841 89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 1841 89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
1842 91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 1842 91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1843 92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 1843 92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
1844 92.06236 327913.0 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" 1844 92.06236 327913.0 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
1845 93.0575 7935048.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 1845 93.0575 7935048.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
1846 94.06544 551055.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 1846 94.06544 551055.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
1847 95.04928 1106686.0 1847 95.04928 1106686.0
1848 104.04984 578815.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" 1848 104.04984 578815.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
1849 105.04505 751939.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" 1849 105.04505 751939.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
1850 106.06546 3348979.0 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" 1850 106.06546 3348979.0 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
1851 107.07314 366893.0 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" 1851 107.07314 366893.0 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
1852 108.06842 996581.0 1852 108.06842 996581.0
1853 108.08108 5293585.0 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" 1853 108.08108 5293585.0 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
1854 109.0761 435067.0 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" 1854 109.0761 435067.0 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
1855 110.06014 373109.0 1855 110.06014 373109.0
1856 115.0543 340655.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 1856 115.0543 340655.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1857 116.0497 1136768.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" 1857 116.0497 1136768.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
1858 117.0574 936588.0 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" 1858 117.0574 936588.0 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
1859 118.05279 3491518.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" 1859 118.05279 3491518.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
1860 118.06519 1243941.0 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" 1860 118.06519 1243941.0 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
1861 119.06059 3591314.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" 1861 119.06059 3591314.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
1862 123.09197 364628.0 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" 1862 123.09197 364628.0 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
1863 124.07606 563904.0 1863 124.07606 563904.0
1864 130.06528 192669.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 1864 130.06528 192669.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
1865 131.06062 1377516.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" 1865 131.06062 1377516.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
1866 132.06825 1932161.0 1866 132.06825 1932161.0
1867 133.07642 3211678.0 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" 1867 133.07642 3211678.0 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
1868 134.06033 753709.0 1868 134.06033 753709.0
1869 142.06525 584454.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 1869 142.06525 584454.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
1870 143.06068 1778669.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" 1870 143.06068 1778669.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
1871 143.07307 279220.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" 1871 143.07307 279220.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
1872 144.05594 191195.0 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" 1872 144.05594 191195.0 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True"
1873 144.08099 2104332.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 1873 144.08099 2104332.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
1874 145.07616 882365.0 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" 1874 145.07616 882365.0 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True"
1875 149.07127 251299.0 1875 149.07127 251299.0
1876 156.06825 169085.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" 1876 156.06825 169085.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
1877 157.0762 329957.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" 1877 157.0762 329957.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
1878 158.0838 181590.0 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" 1878 158.0838 181590.0 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False"
1879 159.09198 963940.0 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" 1879 159.09198 963940.0 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True"
1880 165.06998 303199.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 1880 165.06998 303199.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
1881 167.06058 287846.0 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" 1881 167.06058 287846.0 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True"
1882 167.07332 1087973.0 1882 167.07332 1087973.0
1883 168.06824 523675.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" 1883 168.06824 523675.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
1884 168.08109 896186.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" 1884 168.08109 896186.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
1885 169.07619 575896.0 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" 1885 169.07619 575896.0 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True"
1886 170.0843 204211.0 1886 170.0843 204211.0
1887 171.09184 238779.0 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" 1887 171.09184 238779.0 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
1888 181.07629 410526.0 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" 1888 181.07629 410526.0 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True"
1889 182.08427 540213.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" 1889 182.08427 540213.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False"
1890 182.09682 243307.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" 1890 182.09682 243307.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
1891 183.07944 619682.0 1891 183.07944 619682.0
1892 183.09206 583441.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" 1892 183.09206 583441.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True"
1893 184.08746 1461784.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" 1893 184.08746 1461784.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
1894 185.10789 904319.0 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" 1894 185.10789 904319.0 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True"
1895 191.07323 180652.0 1895 191.07323 180652.0
1896 193.07642 1237200.0 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" 1896 193.07642 1237200.0 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
1897 194.08405 2240403.0 1897 194.08405 2240403.0
1898 196.08698 270421.0 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" 1898 196.08698 270421.0 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True"
1899 197.09528 430359.0 1899 197.09528 430359.0
1900 198.10313 664506.0 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" 1900 198.10313 664506.0 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True"
1901 199.11044 212040.0 1901 199.11044 212040.0
1902 207.0918 1191559.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" 1902 207.0918 1191559.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
1903 208.10004 666594.0 1903 208.10004 666594.0
1904 209.10754 1644491.0 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" 1904 209.10754 1644491.0 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
1905 210.10275 4134248.0 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" 1905 210.10275 4134248.0 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True"
1906 211.11086 699261.0 1906 211.11086 699261.0
1907 224.1181 912227.0 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" 1907 224.1181 912227.0 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
1908 226.13422 16374867.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" 1908 226.13422 16374867.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"
1909 1909
1910 COMPOUND_NAME: Cyromazine_1
1910 SCANNUMBER: 614 1911 SCANNUMBER: 614
1911 IONMODE: positive 1912 IONMODE: positive
1912 SPECTRUMTYPE: Centroid 1913 SPECTRUMTYPE: Centroid
1913 FORMULA: C6H10N6 1914 FORMULA: C6H10N6
1914 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N 1915 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
1915 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 1916 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
1916 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1917 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1917 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1918 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1918 IONIZATION: ESI+ 1919 IONIZATION: ESI+
1919 LICENSE: CC BY-NC 1920 LICENSE: CC BY-NC
1920 COMPOUND_NAME: Cyromazine_1
1921 RETENTION_TIME: 0.7250975 1921 RETENTION_TIME: 0.7250975
1922 PRECURSOR_MZ: 167.1043 1922 PRECURSOR_MZ: 167.1043
1923 ADDUCT: [M+H]+ 1923 ADDUCT: [M+H]+
1924 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1924 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1925 NUM PEAKS: 9 1925 NUM PEAKS: 9
1926 85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" 1926 85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
1927 108.05576 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" 1927 108.05576 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
1928 110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" 1928 110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
1929 125.08251 178192.0 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" 1929 125.08251 178192.0 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
1930 127.07288 24861.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" 1930 127.07288 24861.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
1931 139.07271 33973.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" 1931 139.07271 33973.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
1932 150.0777 7345.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" 1932 150.0777 7345.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
1933 151.07292 35146.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" 1933 151.07292 35146.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
1934 167.10403 54669.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" 1934 167.10403 54669.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
1935 1935
1936 COMPOUND_NAME: Cyromazine_2
1936 SCANNUMBER: 946 1937 SCANNUMBER: 946
1937 IONMODE: positive 1938 IONMODE: positive
1938 SPECTRUMTYPE: Centroid 1939 SPECTRUMTYPE: Centroid
1939 FORMULA: C6H10N6 1940 FORMULA: C6H10N6
1940 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N 1941 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
1941 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 1942 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
1942 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1943 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1943 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1944 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1944 IONIZATION: ESI+ 1945 IONIZATION: ESI+
1945 LICENSE: CC BY-NC 1946 LICENSE: CC BY-NC
1946 COMPOUND_NAME: Cyromazine_2
1947 RETENTION_TIME: 1.057777 1947 RETENTION_TIME: 1.057777
1948 PRECURSOR_MZ: 167.1043 1948 PRECURSOR_MZ: 167.1043
1949 ADDUCT: [M+H]+ 1949 ADDUCT: [M+H]+
1950 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1950 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1951 NUM PEAKS: 12 1951 NUM PEAKS: 12
1952 85.05095 323769.0 1952 85.05095 323769.0
1953 100.08693 5287.0 1953 100.08693 5287.0
1954 108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" 1954 108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
1955 110.0462 30873.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" 1955 110.0462 30873.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
1956 112.06189 4105.0 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" 1956 112.06189 4105.0 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
1957 125.08213 95867.0 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" 1957 125.08213 95867.0 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
1958 127.07288 11228.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" 1958 127.07288 11228.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
1959 139.07271 22781.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" 1959 139.07271 22781.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
1960 150.0777 3986.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" 1960 150.0777 3986.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
1961 151.07292 16833.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" 1961 151.07292 16833.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
1962 155.01868 3272.0 1962 155.01868 3272.0
1963 167.10403 33800.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" 1963 167.10403 33800.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
1964 1964
1965 COMPOUND_NAME: Dimoxystrobin
1965 SCANNUMBER: 7508 1966 SCANNUMBER: 7508
1966 IONMODE: positive 1967 IONMODE: positive
1967 SPECTRUMTYPE: Centroid 1968 SPECTRUMTYPE: Centroid
1968 FORMULA: C19H22N2O3 1969 FORMULA: C19H22N2O3
1969 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N 1970 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
1970 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O 1971 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
1971 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1972 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 1973 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1973 IONIZATION: ESI+ 1974 IONIZATION: ESI+
1974 LICENSE: CC BY-NC 1975 LICENSE: CC BY-NC
1975 COMPOUND_NAME: Dimoxystrobin
1976 RETENTION_TIME: 7.042906 1976 RETENTION_TIME: 7.042906
1977 PRECURSOR_MZ: 327.1716 1977 PRECURSOR_MZ: 327.1716
1978 ADDUCT: [M+H]+ 1978 ADDUCT: [M+H]+
1979 INSTRUMENT_TYPE: LC-ESI-Orbitrap 1979 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1980 NUM PEAKS: 25 1980 NUM PEAKS: 25
1981 89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 1981 89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
1982 91.05465 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 1982 91.05465 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
1983 92.05786 587003.0 1983 92.05786 587003.0
1984 106.06546 63219.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 1984 106.06546 63219.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
1985 116.0497 4287725.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" 1985 116.0497 4287725.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
1986 117.0574 207058.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 1986 117.0574 207058.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
1987 118.06553 62777.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 1987 118.06553 62777.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
1988 121.06523 72575.0 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" 1988 121.06523 72575.0 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
1989 121.08883 992075.0 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" 1989 121.08883 992075.0 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
1990 122.09238 613096.0 1990 122.09238 613096.0
1991 134.06033 559976.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" 1991 134.06033 559976.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
1992 135.08092 79495.0 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" 1992 135.08092 79495.0 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True"
1993 148.07639 58182.0 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" 1993 148.07639 58182.0 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True"
1994 148.11266 1671042.0 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" 1994 148.11266 1671042.0 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True"
1995 149.10986 53924.0 1995 149.10986 53924.0
1996 149.11572 1649040.0 1996 149.11572 1649040.0
1997 178.0778 129475.0 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 1997 178.0778 129475.0 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
1998 180.08119 207313.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" 1998 180.08119 207313.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
1999 193.10162 104706.0 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" 1999 193.10162 104706.0 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
2000 194.09711 110382.0 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" 2000 194.09711 110382.0 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
2001 195.10469 223024.0 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" 2001 195.10469 223024.0 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
2002 221.09647 105352.0 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" 2002 221.09647 105352.0 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
2003 222.09152 46935.0 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" 2003 222.09152 46935.0 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
2004 222.10396 66419.0 2004 222.10396 66419.0
2005 223.09956 719508.0 2005 223.09956 719508.0
2006 2006
2007 COMPOUND_NAME: Fenazaquin
2007 SCANNUMBER: 11226 2008 SCANNUMBER: 11226
2008 IONMODE: positive 2009 IONMODE: positive
2009 SPECTRUMTYPE: Centroid 2010 SPECTRUMTYPE: Centroid
2010 FORMULA: C20H22N2O 2011 FORMULA: C20H22N2O
2011 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N 2012 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
2012 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C 2013 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
2013 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2014 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2014 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2015 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2015 IONIZATION: ESI+ 2016 IONIZATION: ESI+
2016 LICENSE: CC BY-NC 2017 LICENSE: CC BY-NC
2017 COMPOUND_NAME: Fenazaquin
2018 RETENTION_TIME: 7.977267 2018 RETENTION_TIME: 7.977267
2019 PRECURSOR_MZ: 307.1813 2019 PRECURSOR_MZ: 307.1813
2020 ADDUCT: [M+H]+ 2020 ADDUCT: [M+H]+
2021 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2021 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2022 NUM PEAKS: 14 2022 NUM PEAKS: 14
2023 91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 2023 91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
2024 103.05439 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 2024 103.05439 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
2025 104.04984 64148.0 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" 2025 104.04984 64148.0 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
2026 105.0702 917430.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" 2026 105.0702 917430.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
2027 117.06997 181158.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" 2027 117.06997 181158.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
2028 119.0857 712865.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" 2028 119.0857 712865.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
2029 121.10135 76811.0 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" 2029 121.10135 76811.0 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
2030 130.02905 143777.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" 2030 130.02905 143777.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
2031 131.08598 2116571.0 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" 2031 131.08598 2116571.0 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
2032 133.10155 485868.0 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" 2032 133.10155 485868.0 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
2033 145.10149 85536.0 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" 2033 145.10149 85536.0 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
2034 146.10915 4833104.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" 2034 146.10915 4833104.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False"
2035 147.05551 4215618.0 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" 2035 147.05551 4215618.0 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True"
2036 161.13255 3701806.0 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" 2036 161.13255 3701806.0 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
2037 2037
2038 COMPOUND_NAME: Fenhexamid
2038 SCANNUMBER: 5614 2039 SCANNUMBER: 5614
2039 IONMODE: positive 2040 IONMODE: positive
2040 SPECTRUMTYPE: Centroid 2041 SPECTRUMTYPE: Centroid
2041 FORMULA: C14H17NO2Cl2 2042 FORMULA: C14H17NO2Cl2
2042 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N 2043 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
2043 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 2044 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
2044 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2045 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2045 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2046 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2046 IONIZATION: ESI+ 2047 IONIZATION: ESI+
2047 LICENSE: CC BY-NC 2048 LICENSE: CC BY-NC
2048 COMPOUND_NAME: Fenhexamid
2049 RETENTION_TIME: 6.679342 2049 RETENTION_TIME: 6.679342
2050 PRECURSOR_MZ: 302.0717 2050 PRECURSOR_MZ: 302.0717
2051 ADDUCT: [M+H]+ 2051 ADDUCT: [M+H]+
2052 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2052 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2053 NUM PEAKS: 6 2053 NUM PEAKS: 6
2054 95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" 2054 95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
2055 97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" 2055 97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
2056 142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" 2056 142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
2057 143.0134 1124724.0 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" 2057 143.0134 1124724.0 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
2058 177.98218 162637.0 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" 2058 177.98218 162637.0 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True"
2059 302.0708 49250.0 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" 2059 302.0708 49250.0 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"
2060 2060
2061 COMPOUND_NAME: Fenpyroximate
2061 SCANNUMBER: 10879 2062 SCANNUMBER: 10879
2062 IONMODE: positive 2063 IONMODE: positive
2063 SPECTRUMTYPE: Centroid 2064 SPECTRUMTYPE: Centroid
2064 FORMULA: C24H27N3O4 2065 FORMULA: C24H27N3O4
2065 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N 2066 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
2066 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C 2067 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
2067 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2068 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2068 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2069 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2069 IONIZATION: ESI+ 2070 IONIZATION: ESI+
2070 LICENSE: CC BY-NC 2071 LICENSE: CC BY-NC
2071 COMPOUND_NAME: Fenpyroximate
2072 RETENTION_TIME: 7.825895 2072 RETENTION_TIME: 7.825895
2073 PRECURSOR_MZ: 422.2081 2073 PRECURSOR_MZ: 422.2081
2074 ADDUCT: [M+H]+ 2074 ADDUCT: [M+H]+
2075 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2075 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2076 NUM PEAKS: 90 2076 NUM PEAKS: 90
2077 91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" 2077 91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
2078 91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 2078 91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
2079 92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 2079 92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
2080 93.05774 260654.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" 2080 93.05774 260654.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
2081 94.04169 108699.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 2081 94.04169 108699.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
2082 95.04953 62385.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 2082 95.04953 62385.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
2083 95.06073 350683.0 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" 2083 95.06073 350683.0 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
2084 96.06861 923552.0 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" 2084 96.06861 923552.0 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
2085 104.04984 232471.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" 2085 104.04984 232471.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
2086 106.06546 218843.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 2086 106.06546 218843.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
2087 107.02439 77423.0 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" 2087 107.02439 77423.0 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
2088 107.04966 430579.0 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" 2088 107.04966 430579.0 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True"
2089 109.04004 148437.0 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" 2089 109.04004 148437.0 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
2090 110.0716 266167.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" 2090 110.0716 266167.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
2091 111.05566 267693.0 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" 2091 111.05566 267693.0 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
2092 112.06348 143921.0 2092 112.06348 143921.0
2093 113.07121 165810.0 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" 2093 113.07121 165810.0 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
2094 117.05774 475621.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 2094 117.05774 475621.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
2095 118.06553 207059.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 2095 118.06553 207059.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
2096 121.0638 98676.0 2096 121.0638 98676.0
2097 121.07632 211577.0 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" 2097 121.07632 211577.0 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
2098 122.07175 1015735.0 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" 2098 122.07175 1015735.0 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True"
2099 123.05569 588803.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" 2099 123.05569 588803.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
2100 124.05084 136544.0 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" 2100 124.05084 136544.0 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
2101 129.05762 234973.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" 2101 129.05762 234973.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
2102 130.06567 646047.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" 2102 130.06567 646047.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
2103 131.06102 64470.0 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" 2103 131.06102 64470.0 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
2104 131.07352 162979.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" 2104 131.07352 162979.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
2105 132.04504 124496.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" 2105 132.04504 124496.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True"
2106 132.06866 204911.0 2106 132.06866 204911.0
2107 135.04469 1656891.0 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" 2107 135.04469 1656891.0 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True"
2108 136.05099 82782.0 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" 2108 136.05099 82782.0 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True"
2109 137.05911 95506.0 2109 137.05911 95506.0
2110 138.06671 5569473.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" 2110 138.06671 5569473.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True"
2111 139.0507 103856.0 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" 2111 139.0507 103856.0 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
2112 141.05769 86459.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 2112 141.05769 86459.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
2113 142.05298 63910.0 2113 142.05298 63910.0
2114 142.0657 196862.0 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" 2114 142.0657 196862.0 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
2115 143.06068 233150.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" 2115 143.06068 233150.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
2116 143.07355 214610.0 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" 2116 143.07355 214610.0 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
2117 144.0448 925002.0 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" 2117 144.0448 925002.0 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True"
2118 144.06847 64229.0 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" 2118 144.06847 64229.0 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
2119 144.08099 258802.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 2119 144.08099 258802.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
2120 145.0527 116335.0 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" 2120 145.0527 116335.0 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False"
2121 145.06537 86828.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" 2121 145.06537 86828.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
2122 145.07661 796518.0 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" 2122 145.07661 796518.0 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
2123 146.06033 143788.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" 2123 146.06033 143788.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True"
2124 146.08401 227348.0 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" 2124 146.08401 227348.0 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
2125 155.04976 327910.0 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" 2125 155.04976 327910.0 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
2126 155.06065 279544.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 2126 155.06065 279544.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
2127 156.06877 75745.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" 2127 156.06877 75745.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
2128 157.05295 67758.0 2128 157.05295 67758.0
2129 157.0614 631707.0 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" 2129 157.0614 631707.0 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
2130 157.0762 440265.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" 2130 157.0762 440265.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
2131 158.06033 63862.0 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" 2131 158.06033 63862.0 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True"
2132 158.08434 1135306.0 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" 2132 158.08434 1135306.0 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
2133 159.06828 1092296.0 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" 2133 159.06828 1092296.0 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False"
2134 159.09198 191557.0 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" 2134 159.09198 191557.0 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
2135 160.07613 68662.0 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" 2135 160.07613 68662.0 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True"
2136 169.07677 248853.0 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" 2136 169.07677 248853.0 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
2137 170.06049 475510.0 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" 2137 170.06049 475510.0 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True"
2138 170.0843 65958.0 2138 170.0843 65958.0
2139 171.05582 124587.0 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" 2139 171.05582 124587.0 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True"
2140 171.09184 186652.0 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" 2140 171.09184 186652.0 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
2141 172.07626 63322.0 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" 2141 172.07626 63322.0 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True"
2142 172.08717 90299.0 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" 2142 172.08717 90299.0 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
2143 173.07166 613565.0 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" 2143 173.07166 613565.0 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True"
2144 174.07939 186701.0 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" 2144 174.07939 186701.0 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False"
2145 174.10281 124566.0 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" 2145 174.10281 124566.0 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
2146 183.0555 60224.0 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" 2146 183.0555 60224.0 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True"
2147 185.0714 282332.0 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" 2147 185.0714 282332.0 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True"
2148 186.05576 83272.0 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" 2148 186.05576 83272.0 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True"
2149 186.10275 837404.0 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" 2149 186.10275 837404.0 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
2150 187.08711 307005.0 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" 2150 187.08711 307005.0 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True"
2151 187.11115 179545.0 2151 187.11115 179545.0
2152 188.08208 68182.0 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" 2152 188.08208 68182.0 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True"
2153 188.09454 56664.0 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" 2153 188.09454 56664.0 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False"
2154 189.10245 172485.0 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" 2154 189.10245 172485.0 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True"
2155 197.0715 161124.0 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" 2155 197.0715 161124.0 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
2156 198.07919 265419.0 2156 198.07919 265419.0
2157 199.07426 148687.0 2157 199.07426 148687.0
2158 199.08707 368116.0 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" 2158 199.08707 368116.0 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True"
2159 200.08215 638373.0 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" 2159 200.08215 638373.0 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True"
2160 201.10309 239504.0 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" 2160 201.10309 239504.0 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True"
2161 202.09793 790032.0 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" 2161 202.09793 790032.0 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True"
2162 214.09836 4878472.0 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" 2162 214.09836 4878472.0 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True"
2163 215.10576 1548726.0 2163 215.10576 1548726.0
2164 230.09335 285190.0 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" 2164 230.09335 285190.0 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True"
2165 231.10078 772223.0 2165 231.10078 772223.0
2166 366.14682 271014.0 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" 2166 366.14682 271014.0 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
2167 2167
2168 COMPOUND_NAME: Flonicamid
2168 SCANNUMBER: 1609 2169 SCANNUMBER: 1609
2169 IONMODE: positive 2170 IONMODE: positive
2170 SPECTRUMTYPE: Centroid 2171 SPECTRUMTYPE: Centroid
2171 FORMULA: C9H6N3OF3 2172 FORMULA: C9H6N3OF3
2172 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N 2173 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
2173 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O 2174 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
2174 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2175 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2175 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2176 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2176 IONIZATION: ESI+ 2177 IONIZATION: ESI+
2177 LICENSE: CC BY-NC 2178 LICENSE: CC BY-NC
2178 COMPOUND_NAME: Flonicamid
2179 RETENTION_TIME: 1.603478 2179 RETENTION_TIME: 1.603478
2180 PRECURSOR_MZ: 230.054 2180 PRECURSOR_MZ: 230.054
2181 ADDUCT: [M+H]+ 2181 ADDUCT: [M+H]+
2182 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2182 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2183 NUM PEAKS: 22 2183 NUM PEAKS: 22
2184 98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" 2184 98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
2185 101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" 2185 101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
2186 126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" 2186 126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
2187 128.0309 1130827.0 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" 2187 128.0309 1130827.0 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True"
2188 129.03873 894240.0 2188 129.03873 894240.0
2189 134.04785 187862.0 2189 134.04785 187862.0
2190 135.03584 106359.0 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" 2190 135.03584 106359.0 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
2191 136.04333 85854.0 2191 136.04333 85854.0
2192 140.03102 72212.0 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" 2192 140.03102 72212.0 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True"
2193 144.02579 576288.0 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" 2193 144.02579 576288.0 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
2194 146.02148 1739781.0 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" 2194 146.02148 1739781.0 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True"
2195 147.02966 723489.0 2195 147.02966 723489.0
2196 148.03722 5717933.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" 2196 148.03722 5717933.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True"
2197 153.04604 178370.0 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" 2197 153.04604 178370.0 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
2198 155.04199 750642.0 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" 2198 155.04199 750642.0 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True"
2199 156.02586 62411.0 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" 2199 156.02586 62411.0 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True"
2200 164.03217 431199.0 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" 2200 164.03217 431199.0 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
2201 174.01654 1374723.0 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" 2201 174.01654 1374723.0 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
2202 175.0481 152887.0 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" 2202 175.0481 152887.0 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True"
2203 176.0318 1685318.0 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" 2203 176.0318 1685318.0 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True"
2204 183.0369 1014810.0 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" 2204 183.0369 1014810.0 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True"
2205 203.04269 761411.0 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" 2205 203.04269 761411.0 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"
2206 2206
2207 COMPOUND_NAME: Fluoxastrobin
2207 SCANNUMBER: 7721 2208 SCANNUMBER: 7721
2208 IONMODE: positive 2209 IONMODE: positive
2209 SPECTRUMTYPE: Centroid 2210 SPECTRUMTYPE: Centroid
2210 FORMULA: C21H16N4O5ClF 2211 FORMULA: C21H16N4O5ClF
2211 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N 2212 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
2212 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 2213 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
2213 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2214 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2214 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2215 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2215 IONIZATION: ESI+ 2216 IONIZATION: ESI+
2216 LICENSE: CC BY-NC 2217 LICENSE: CC BY-NC
2217 COMPOUND_NAME: Fluoxastrobin
2218 RETENTION_TIME: 7.061409 2218 RETENTION_TIME: 7.061409
2219 PRECURSOR_MZ: 459.0882 2219 PRECURSOR_MZ: 459.0882
2220 ADDUCT: [M+H]+ 2220 ADDUCT: [M+H]+
2221 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2221 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2222 NUM PEAKS: 85 2222 NUM PEAKS: 85
2223 90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" 2223 90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
2224 93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 2224 93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
2225 95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 2225 95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
2226 104.04984 132927.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" 2226 104.04984 132927.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
2227 105.04505 96553.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 2227 105.04505 96553.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
2228 106.02911 119639.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" 2228 106.02911 119639.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
2229 111.04436 132213.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 2229 111.04436 132213.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
2230 118.05279 109270.0 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" 2230 118.05279 109270.0 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
2231 119.03689 143696.0 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" 2231 119.03689 143696.0 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
2232 120.04464 501451.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 2232 120.04464 501451.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
2233 122.04026 150489.0 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" 2233 122.04026 150489.0 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
2234 129.01041 330269.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" 2234 129.01041 330269.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
2235 129.04503 292390.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" 2235 129.04503 292390.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
2236 130.02905 326516.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" 2236 130.02905 326516.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True"
2237 130.04021 649052.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" 2237 130.04021 649052.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
2238 132.04463 118853.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" 2238 132.04463 118853.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
2239 134.04034 93930.0 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" 2239 134.04034 93930.0 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
2240 138.011 2207225.0 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" 2240 138.011 2207225.0 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
2241 138.99483 184424.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" 2241 138.99483 184424.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
2242 139.00627 992155.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" 2242 139.00627 992155.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
2243 144.03229 102927.0 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" 2243 144.03229 102927.0 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False"
2244 145.04005 956703.0 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" 2244 145.04005 956703.0 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True"
2245 150.03526 1178492.0 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" 2245 150.03526 1178492.0 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True"
2246 151.00616 106379.0 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" 2246 151.00616 106379.0 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
2247 154.04019 85122.0 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" 2247 154.04019 85122.0 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
2248 157.04028 88434.0 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" 2248 157.04028 88434.0 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True"
2249 159.036 96008.0 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" 2249 159.036 96008.0 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
2250 160.02722 141264.0 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" 2250 160.02722 141264.0 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
2251 160.04352 103289.0 2251 160.04352 103289.0
2252 161.03488 323066.0 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" 2252 161.03488 323066.0 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
2253 162.03548 140596.0 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" 2253 162.03548 140596.0 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True"
2254 162.04268 203634.0 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" 2254 162.04268 203634.0 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
2255 162.0554 114359.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" 2255 162.0554 114359.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True"
2256 163.00633 194952.0 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" 2256 163.00633 194952.0 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
2257 163.05046 168483.0 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" 2257 163.05046 168483.0 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
2258 164.03441 768408.0 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" 2258 164.03441 768408.0 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
2259 168.00159 464518.0 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" 2259 168.00159 464518.0 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
2260 170.03549 190735.0 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" 2260 170.03549 190735.0 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
2261 175.03069 390492.0 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" 2261 175.03069 390492.0 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True"
2262 176.0387 156295.0 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" 2262 176.0387 156295.0 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False"
2263 178.02998 1064297.0 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" 2263 178.02998 1064297.0 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
2264 179.00104 397625.0 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" 2264 179.00104 397625.0 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
2265 183.99632 171687.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" 2265 183.99632 171687.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
2266 188.03847 7591765.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" 2266 188.03847 7591765.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False"
2267 188.05785 92062.0 2267 188.05785 92062.0
2268 189.04591 91704.0 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" 2268 189.04591 91704.0 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True"
2269 190.04181 129380.0 2269 190.04181 129380.0
2270 191.02574 180590.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" 2270 191.02574 180590.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
2271 202.04166 121581.0 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" 2271 202.04166 121581.0 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
2272 205.04123 347646.0 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" 2272 205.04123 347646.0 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True"
2273 205.06093 241613.0 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" 2273 205.06093 241613.0 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True"
2274 214.00674 231209.0 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" 2274 214.00674 231209.0 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True"
2275 214.0412 97985.0 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" 2275 214.0412 97985.0 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
2276 216.05721 78878.0 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" 2276 216.05721 78878.0 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
2277 218.03612 98376.0 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" 2277 218.03612 98376.0 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
2278 223.00748 102872.0 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" 2278 223.00748 102872.0 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True"
2279 223.9912 115573.0 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" 2279 223.9912 115573.0 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True"
2280 225.05933 90781.0 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" 2280 225.05933 90781.0 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
2281 228.04449 112509.0 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" 2281 228.04449 112509.0 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
2282 229.02827 136264.0 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" 2282 229.02827 136264.0 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False"
2283 230.03622 724472.0 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" 2283 230.03622 724472.0 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True"
2284 240.04454 142077.0 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" 2284 240.04454 142077.0 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
2285 241.05283 128789.0 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" 2285 241.05283 128789.0 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
2286 244.05261 88750.0 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" 2286 244.05261 88750.0 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True"
2287 246.0312 274116.0 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" 2287 246.0312 274116.0 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True"
2288 251.06181 83031.0 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" 2288 251.06181 83031.0 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
2289 252.06947 77596.0 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" 2289 252.06947 77596.0 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
2290 255.03178 103007.0 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" 2290 255.03178 103007.0 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
2291 257.04721 91609.0 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" 2291 257.04721 91609.0 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True"
2292 266.01273 226670.0 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" 2292 266.01273 226670.0 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
2293 274.06223 117152.0 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" 2293 274.06223 117152.0 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True"
2294 277.06509 115503.0 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" 2294 277.06509 115503.0 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
2295 278.07285 221625.0 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" 2295 278.07285 221625.0 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
2296 279.05734 137186.0 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" 2296 279.05734 137186.0 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True"
2297 280.06467 243149.0 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" 2297 280.06467 243149.0 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False"
2298 304.0531 127719.0 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" 2298 304.0531 127719.0 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True"
2299 306.0679 3047910.0 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" 2299 306.0679 3047910.0 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True"
2300 313.04251 87383.0 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" 2300 313.04251 87383.0 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
2301 315.03339 303129.0 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" 2301 315.03339 303129.0 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True"
2302 318.06851 266951.0 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" 2302 318.06851 266951.0 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
2303 331.0636 304000.0 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" 2303 331.0636 304000.0 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True"
2304 340.02972 444209.0 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" 2304 340.02972 444209.0 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True"
2305 342.04449 118004.0 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" 2305 342.04449 118004.0 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True"
2306 367.03973 216560.0 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" 2306 367.03973 216560.0 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True"
2307 383.03424 104628.0 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" 2307 383.03424 104628.0 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"
2308 2308
2309 COMPOUND_NAME: Flutolanil
2309 SCANNUMBER: 3979 2310 SCANNUMBER: 3979
2310 IONMODE: positive 2311 IONMODE: positive
2311 SPECTRUMTYPE: Centroid 2312 SPECTRUMTYPE: Centroid
2312 FORMULA: C17H16NO2F3 2313 FORMULA: C17H16NO2F3
2313 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N 2314 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
2314 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C 2315 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
2315 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2316 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2316 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2317 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2317 IONIZATION: ESI+ 2318 IONIZATION: ESI+
2318 LICENSE: CC BY-NC 2319 LICENSE: CC BY-NC
2319 COMPOUND_NAME: Flutolanil
2320 RETENTION_TIME: 6.193638 2320 RETENTION_TIME: 6.193638
2321 PRECURSOR_MZ: 324.1214 2321 PRECURSOR_MZ: 324.1214
2322 ADDUCT: [M+H]+ 2322 ADDUCT: [M+H]+
2323 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2323 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2324 NUM PEAKS: 12 2324 NUM PEAKS: 12
2325 111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 2325 111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
2326 121.03985 3392917.0 2326 121.03985 3392917.0
2327 130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" 2327 130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
2328 145.02599 877135.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" 2328 145.02599 877135.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
2329 166.06538 168609.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" 2329 166.06538 168609.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
2330 173.02094 3306207.0 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" 2330 173.02094 3306207.0 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
2331 194.0601 203214.0 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" 2331 194.0601 203214.0 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True"
2332 214.06641 383897.0 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" 2332 214.06641 383897.0 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
2333 222.05511 217155.0 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" 2333 222.05511 217155.0 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
2334 242.05533 161728.0 2334 242.05533 161728.0
2335 242.06139 15929322.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" 2335 242.06139 15929322.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
2336 262.06796 878870.0 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" 2336 262.06796 878870.0 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"
2337 2337
2338 COMPOUND_NAME: Furalaxyl
2338 SCANNUMBER: 3970 2339 SCANNUMBER: 3970
2339 IONMODE: positive 2340 IONMODE: positive
2340 SPECTRUMTYPE: Centroid 2341 SPECTRUMTYPE: Centroid
2341 FORMULA: C17H19NO4 2342 FORMULA: C17H19NO4
2342 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N 2343 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
2343 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C 2344 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
2344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2346 IONIZATION: ESI+ 2347 IONIZATION: ESI+
2347 LICENSE: CC BY-NC 2348 LICENSE: CC BY-NC
2348 COMPOUND_NAME: Furalaxyl
2349 RETENTION_TIME: 6.193638 2349 RETENTION_TIME: 6.193638
2350 PRECURSOR_MZ: 302.1392 2350 PRECURSOR_MZ: 302.1392
2351 ADDUCT: [M+H]+ 2351 ADDUCT: [M+H]+
2352 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2353 NUM PEAKS: 1 2353 NUM PEAKS: 1
2354 95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" 2354 95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
2355 2355
2356 COMPOUND_NAME: Imazalil
2356 SCANNUMBER: 2732 2357 SCANNUMBER: 2732
2357 IONMODE: positive 2358 IONMODE: positive
2358 SPECTRUMTYPE: Centroid 2359 SPECTRUMTYPE: Centroid
2359 FORMULA: C14H14N2OCl2 2360 FORMULA: C14H14N2OCl2
2360 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N 2361 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
2361 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 2362 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
2362 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2363 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2363 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2364 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2364 IONIZATION: ESI+ 2365 IONIZATION: ESI+
2365 LICENSE: CC BY-NC 2366 LICENSE: CC BY-NC
2366 COMPOUND_NAME: Imazalil
2367 RETENTION_TIME: 3.913752 2367 RETENTION_TIME: 3.913752
2368 PRECURSOR_MZ: 297.0566 2368 PRECURSOR_MZ: 297.0566
2369 ADDUCT: [M+H]+ 2369 ADDUCT: [M+H]+
2370 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2370 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2371 NUM PEAKS: 17 2371 NUM PEAKS: 17
2372 102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 2372 102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
2373 109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" 2373 109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
2374 122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 2374 122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
2375 129.07021 173674.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 2375 129.07021 173674.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
2376 137.01562 175055.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 2376 137.01562 175055.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
2377 138.02319 151710.0 2377 138.02319 151710.0
2378 141.0703 676682.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 2378 141.0703 676682.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
2379 149.01559 103927.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 2379 149.01559 103927.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
2380 150.02344 201572.0 2380 150.02344 201572.0
2381 158.97626 8128112.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 2381 158.97626 8128112.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
2382 164.03893 173925.0 2382 164.03893 173925.0
2383 172.99223 1736974.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 2383 172.99223 1736974.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
2384 175.03131 122074.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 2384 175.03131 122074.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
2385 176.0387 901695.0 2385 176.0387 901695.0
2386 186.97179 139839.0 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" 2386 186.97179 139839.0 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
2387 200.98682 142186.0 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" 2387 200.98682 142186.0 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
2388 255.00883 411510.0 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" 2388 255.00883 411510.0 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"
2389 2389
2390 COMPOUND_NAME: Imidacloprid
2390 SCANNUMBER: 2109 2391 SCANNUMBER: 2109
2391 IONMODE: positive 2392 IONMODE: positive
2392 SPECTRUMTYPE: Centroid 2393 SPECTRUMTYPE: Centroid
2393 FORMULA: C9H10N5O2Cl 2394 FORMULA: C9H10N5O2Cl
2394 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N 2395 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
2395 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl 2396 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
2396 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2397 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2397 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2398 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2398 IONIZATION: ESI+ 2399 IONIZATION: ESI+
2399 LICENSE: CC BY-NC 2400 LICENSE: CC BY-NC
2400 COMPOUND_NAME: Imidacloprid
2401 RETENTION_TIME: 3.079668 2401 RETENTION_TIME: 3.079668
2402 PRECURSOR_MZ: 256.0602 2402 PRECURSOR_MZ: 256.0602
2403 ADDUCT: [M+H]+ 2403 ADDUCT: [M+H]+
2404 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2404 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2405 NUM PEAKS: 36 2405 NUM PEAKS: 36
2406 99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" 2406 99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
2407 105.04505 49039.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" 2407 105.04505 49039.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True"
2408 106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 2408 106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
2409 107.06065 64812.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" 2409 107.06065 64812.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True"
2410 113.00283 42520.0 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" 2410 113.00283 42520.0 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
2411 119.04804 44604.0 2411 119.04804 44604.0
2412 119.06059 69901.0 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" 2412 119.06059 69901.0 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True"
2413 120.05593 48869.0 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" 2413 120.05593 48869.0 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
2414 126.01085 269914.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" 2414 126.01085 269914.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
2415 127.01869 53555.0 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" 2415 127.01869 53555.0 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
2416 128.02625 263416.0 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" 2416 128.02625 263416.0 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True"
2417 131.06062 65155.0 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" 2417 131.06062 65155.0 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True"
2418 132.05562 39478.0 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" 2418 132.05562 39478.0 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
2419 133.06364 158210.0 2419 133.06364 158210.0
2420 133.076 126641.0 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" 2420 133.076 126641.0 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True"
2421 134.07159 138270.0 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" 2421 134.07159 138270.0 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
2422 141.02173 133666.0 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" 2422 141.02173 133666.0 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True"
2423 146.05891 66316.0 2423 146.05891 66316.0
2424 146.0717 317182.0 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" 2424 146.0717 317182.0 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True"
2425 147.06651 418911.0 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" 2425 147.06651 418911.0 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
2426 148.08702 165957.0 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" 2426 148.08702 165957.0 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True"
2427 158.07153 211685.0 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" 2427 158.07153 211685.0 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True"
2428 159.06667 39062.0 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" 2428 159.06667 39062.0 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
2429 159.07906 265140.0 2429 159.07906 265140.0
2430 166.01717 43422.0 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" 2430 166.01717 43422.0 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True"
2431 167.03738 137027.0 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" 2431 167.03738 137027.0 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True"
2432 173.08266 507123.0 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" 2432 173.08266 507123.0 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True"
2433 174.09048 481291.0 2433 174.09048 481291.0
2434 175.09782 2784924.0 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" 2434 175.09782 2784924.0 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True"
2435 180.03256 49532.0 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" 2435 180.03256 49532.0 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True"
2436 181.02791 160573.0 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" 2436 181.02791 160573.0 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True"
2437 191.09306 100802.0 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" 2437 191.09306 100802.0 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
2438 194.04849 73037.0 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" 2438 194.04849 73037.0 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True"
2439 208.05171 91411.0 2439 208.05171 91411.0
2440 209.05724 1316587.0 2440 209.05724 1316587.0
2441 209.05885 3531093.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" 2441 209.05885 3531093.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"
2442 2442
2443 COMPOUND_NAME: Mandipropamid
2443 SCANNUMBER: 7168 2444 SCANNUMBER: 7168
2444 IONMODE: positive 2445 IONMODE: positive
2445 SPECTRUMTYPE: Centroid 2446 SPECTRUMTYPE: Centroid
2446 FORMULA: C23H22NO4Cl 2447 FORMULA: C23H22NO4Cl
2447 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N 2448 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
2448 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O 2449 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
2449 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2450 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2451 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2451 IONIZATION: ESI+ 2452 IONIZATION: ESI+
2452 LICENSE: CC BY-NC 2453 LICENSE: CC BY-NC
2453 COMPOUND_NAME: Mandipropamid
2454 RETENTION_TIME: 6.964275 2454 RETENTION_TIME: 6.964275
2455 PRECURSOR_MZ: 412.1314 2455 PRECURSOR_MZ: 412.1314
2456 ADDUCT: [M+H]+ 2456 ADDUCT: [M+H]+
2457 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2457 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2458 NUM PEAKS: 5 2458 NUM PEAKS: 5
2459 204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" 2459 204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
2460 328.11053 16472820.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" 2460 328.11053 16472820.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True"
2461 356.10495 7175862.0 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" 2461 356.10495 7175862.0 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True"
2462 412.04471 215694.0 2462 412.04471 215694.0
2463 412.13226 2828841.0 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" 2463 412.13226 2828841.0 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"
2464 2464
2465 COMPOUND_NAME: Mepanipyrim
2465 SCANNUMBER: 7089 2466 SCANNUMBER: 7089
2466 IONMODE: positive 2467 IONMODE: positive
2467 SPECTRUMTYPE: Centroid 2468 SPECTRUMTYPE: Centroid
2468 FORMULA: C14H13N3 2469 FORMULA: C14H13N3
2469 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N 2470 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
2470 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C 2471 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
2471 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2472 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2472 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2473 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2473 IONIZATION: ESI+ 2474 IONIZATION: ESI+
2474 LICENSE: CC BY-NC 2475 LICENSE: CC BY-NC
2475 COMPOUND_NAME: Mepanipyrim
2476 RETENTION_TIME: 6.936112 2476 RETENTION_TIME: 6.936112
2477 PRECURSOR_MZ: 224.1185 2477 PRECURSOR_MZ: 224.1185
2478 ADDUCT: [M+H]+ 2478 ADDUCT: [M+H]+
2479 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2479 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2480 NUM PEAKS: 102 2480 NUM PEAKS: 102
2481 89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 2481 89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2482 90.03403 2492239.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" 2482 90.03403 2492239.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True"
2483 91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 2483 91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
2484 91.05441 689902.0 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" 2484 91.05441 689902.0 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
2485 92.0498 1156467.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 2485 92.0498 1156467.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
2486 93.0575 1581720.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 2486 93.0575 1581720.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
2487 94.04169 907699.0 2487 94.04169 907699.0
2488 94.06544 4247548.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 2488 94.06544 4247548.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
2489 95.04928 7648441.0 2489 95.04928 7648441.0
2490 96.04461 836099.0 2490 96.04461 836099.0
2491 104.04984 9863130.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" 2491 104.04984 9863130.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True"
2492 105.04505 4799141.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" 2492 105.04505 4799141.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
2493 105.05748 280682.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" 2493 105.05748 280682.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False"
2494 106.05285 481449.0 2494 106.05285 481449.0
2495 106.06546 21345988.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" 2495 106.06546 21345988.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True"
2496 107.06065 1636304.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" 2496 107.06065 1636304.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
2497 107.07314 792818.0 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" 2497 107.07314 792818.0 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
2498 115.05464 3041902.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 2498 115.05464 3041902.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2499 116.0497 1214108.0 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" 2499 116.0497 1214108.0 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True"
2500 117.0574 623912.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" 2500 117.0574 623912.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False"
2501 118.05279 352181.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" 2501 118.05279 352181.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
2502 118.06553 2089902.0 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" 2502 118.06553 2089902.0 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True"
2503 119.06059 6016274.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" 2503 119.06059 6016274.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True"
2504 121.07632 4716914.0 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" 2504 121.07632 4716914.0 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
2505 122.06017 546355.0 2505 122.06017 546355.0
2506 124.07606 570495.0 2506 124.07606 570495.0
2507 128.04958 351035.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 2507 128.04958 351035.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
2508 128.06239 268794.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 2508 128.06239 268794.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
2509 129.04503 342815.0 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" 2509 129.04503 342815.0 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True"
2510 129.05762 223642.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" 2510 129.05762 223642.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
2511 129.07021 809903.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 2511 129.07021 809903.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
2512 130.04021 505143.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" 2512 130.04021 505143.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True"
2513 130.05293 226615.0 2513 130.05293 226615.0
2514 130.06528 631733.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 2514 130.06528 631733.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
2515 131.06062 6745162.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" 2515 131.06062 6745162.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True"
2516 132.06825 1922003.0 2516 132.06825 1922003.0
2517 139.05466 759207.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 2517 139.05466 759207.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
2518 139.08679 888214.0 2518 139.08679 888214.0
2519 140.0497 2660486.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 2519 140.0497 2660486.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
2520 141.05769 432867.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 2520 141.05769 432867.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
2521 142.06525 4535240.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 2521 142.06525 4535240.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
2522 143.06068 6551342.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" 2522 143.06068 6551342.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
2523 143.07307 827696.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" 2523 143.07307 827696.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
2524 146.06033 239932.0 2524 146.06033 239932.0
2525 146.0717 582762.0 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" 2525 146.0717 582762.0 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True"
2526 147.07945 1981982.0 2526 147.07945 1981982.0
2527 149.07127 472905.0 2527 149.07127 472905.0
2528 152.06248 907036.0 2528 152.06248 907036.0
2529 153.06992 747588.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 2529 153.06992 747588.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
2530 154.06532 634466.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 2530 154.06532 634466.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
2531 155.06065 477098.0 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" 2531 155.06065 477098.0 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True"
2532 156.06825 343240.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" 2532 156.06825 343240.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
2533 156.08081 938982.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" 2533 156.08081 938982.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
2534 157.0762 689823.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" 2534 157.0762 689823.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
2535 157.08888 215289.0 2535 157.08888 215289.0
2536 158.08434 241364.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" 2536 158.08434 241364.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
2537 159.09198 967686.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" 2537 159.09198 967686.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
2538 160.07613 1334605.0 2538 160.07613 1334605.0
2539 165.05745 274138.0 2539 165.05745 274138.0
2540 166.06538 1659086.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" 2540 166.06538 1659086.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
2541 167.06058 783829.0 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" 2541 167.06058 783829.0 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True"
2542 167.07332 1978108.0 2542 167.07332 1978108.0
2543 168.06824 5290008.0 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" 2543 168.06824 5290008.0 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False"
2544 168.08109 220063.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" 2544 168.08109 220063.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
2545 169.06438 286507.0 2545 169.06438 286507.0
2546 169.07619 592750.0 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" 2546 169.07619 592750.0 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True"
2547 170.0968 225887.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" 2547 170.0968 225887.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
2548 178.06569 490619.0 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" 2548 178.06569 490619.0 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
2549 179.06082 272597.0 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" 2549 179.06082 272597.0 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
2550 179.07304 1573880.0 2550 179.07304 1573880.0
2551 180.08119 4503916.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" 2551 180.08119 4503916.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
2552 181.07629 4276790.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" 2552 181.07629 4276790.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
2553 181.08871 558180.0 2553 181.08871 558180.0
2554 182.08427 8178091.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" 2554 182.08427 8178091.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False"
2555 182.09682 299282.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" 2555 182.09682 299282.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
2556 183.07944 1118528.0 2556 183.07944 1118528.0
2557 183.09206 3652070.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" 2557 183.09206 3652070.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True"
2558 184.08746 3084619.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" 2558 184.08746 3084619.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
2559 184.09952 366883.0 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" 2559 184.09952 366883.0 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False"
2560 185.0714 378043.0 2560 185.0714 378043.0
2561 190.06572 671329.0 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" 2561 190.06572 671329.0 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
2562 191.06046 256444.0 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" 2562 191.06046 256444.0 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
2563 191.07323 287427.0 2563 191.07323 287427.0
2564 192.06876 5238670.0 2564 192.06876 5238670.0
2565 193.07642 340761.0 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" 2565 193.07642 340761.0 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True"
2566 194.0717 335171.0 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" 2566 194.0717 335171.0 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True"
2567 194.08405 455850.0 2567 194.08405 455850.0
2568 195.09225 1664615.0 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" 2568 195.09225 1664615.0 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True"
2569 196.0995 1003846.0 2569 196.0995 1003846.0
2570 197.09528 319437.0 2570 197.09528 319437.0
2571 197.10789 734438.0 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" 2571 197.10789 734438.0 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True"
2572 205.07669 7605397.0 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" 2572 205.07669 7605397.0 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
2573 206.08452 12079029.0 2573 206.08452 12079029.0
2574 207.0798 627312.0 2574 207.0798 627312.0
2575 207.0918 5892684.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" 2575 207.0918 5892684.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
2576 208.08714 6327165.0 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" 2576 208.08714 6327165.0 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True"
2577 208.09923 895713.0 2577 208.09923 895713.0
2578 209.09537 7619410.0 2578 209.09537 7619410.0
2579 221.09558 532629.0 2579 221.09558 532629.0
2580 222.10307 5281894.0 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" 2580 222.10307 5281894.0 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
2581 223.11121 2054946.0 2581 223.11121 2054946.0
2582 224.119 13923746.0 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" 2582 224.119 13923746.0 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"
2583 2583
2584 COMPOUND_NAME: Dinotefuran
2584 SCANNUMBER: 1471 2585 SCANNUMBER: 1471
2585 IONMODE: positive 2586 IONMODE: positive
2586 SPECTRUMTYPE: Centroid 2587 SPECTRUMTYPE: Centroid
2587 FORMULA: C7H14N4O3 2588 FORMULA: C7H14N4O3
2588 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N 2589 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
2589 SMILES: CN=C(NN(=O)=O)NCC1COCC1 2590 SMILES: CN=C(NN(=O)=O)NCC1COCC1
2590 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2591 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2591 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2592 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2592 IONIZATION: ESI+ 2593 IONIZATION: ESI+
2593 LICENSE: CC BY-NC 2594 LICENSE: CC BY-NC
2594 COMPOUND_NAME: Dinotefuran
2595 RETENTION_TIME: 1.502809 2595 RETENTION_TIME: 1.502809
2596 PRECURSOR_MZ: 203.1141 2596 PRECURSOR_MZ: 203.1141
2597 ADDUCT: [M+H]+ 2597 ADDUCT: [M+H]+
2598 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2598 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2599 NUM PEAKS: 13 2599 NUM PEAKS: 13
2600 87.07939 212770.0 2600 87.07939 212770.0
2601 100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" 2601 100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
2602 101.09495 14292.0 2602 101.09495 14292.0
2603 112.08705 103076.0 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" 2603 112.08705 103076.0 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
2604 113.09509 522233.0 2604 113.09509 522233.0
2605 114.10273 536607.0 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" 2605 114.10273 536607.0 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
2606 127.11057 50518.0 2606 127.11057 50518.0
2607 128.11842 69200.0 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" 2607 128.11842 69200.0 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
2608 129.08989 1106553.0 2608 129.08989 1106553.0
2609 129.12611 128089.0 2609 129.12611 128089.0
2610 157.12112 345152.0 2610 157.12112 345152.0
2611 173.11627 46987.0 2611 173.11627 46987.0
2612 203.11415 399504.0 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" 2612 203.11415 399504.0 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"
2613 2613
2614 COMPOUND_NAME: Metaflumizone
2614 SCANNUMBER: 8648 2615 SCANNUMBER: 8648
2615 IONMODE: positive 2616 IONMODE: positive
2616 SPECTRUMTYPE: Centroid 2617 SPECTRUMTYPE: Centroid
2617 FORMULA: C24H16N4O2F6 2618 FORMULA: C24H16N4O2F6
2618 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N 2619 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
2619 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F 2620 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
2620 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2621 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2621 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2622 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2622 IONIZATION: ESI+ 2623 IONIZATION: ESI+
2623 LICENSE: CC BY-NC 2624 LICENSE: CC BY-NC
2624 COMPOUND_NAME: Metaflumizone
2625 RETENTION_TIME: 7.19479 2625 RETENTION_TIME: 7.19479
2626 PRECURSOR_MZ: 507.1251 2626 PRECURSOR_MZ: 507.1251
2627 ADDUCT: [M+H]+ 2627 ADDUCT: [M+H]+
2628 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2628 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2629 NUM PEAKS: 33 2629 NUM PEAKS: 33
2630 89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 2630 89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
2631 92.0498 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 2631 92.0498 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
2632 93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 2632 93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
2633 110.06045 137716.0 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" 2633 110.06045 137716.0 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True"
2634 116.0497 2188022.0 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" 2634 116.0497 2188022.0 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True"
2635 128.04958 82526.0 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" 2635 128.04958 82526.0 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True"
2636 159.04192 72170.0 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" 2636 159.04192 72170.0 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True"
2637 171.04201 111513.0 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" 2637 171.04201 111513.0 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True"
2638 174.05289 67561.0 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" 2638 174.05289 67561.0 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True"
2639 176.03242 127986.0 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" 2639 176.03242 127986.0 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True"
2640 177.04025 145377.0 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" 2640 177.04025 145377.0 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False"
2641 178.04784 4081576.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" 2641 178.04784 4081576.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
2642 190.065 44917.0 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" 2642 190.065 44917.0 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
2643 191.07323 105042.0 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" 2643 191.07323 105042.0 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
2644 204.02695 55744.0 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" 2644 204.02695 55744.0 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
2645 218.08452 1276107.0 2645 218.08452 1276107.0
2646 219.09236 53088.0 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" 2646 219.09236 53088.0 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True"
2647 220.05638 42611.0 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" 2647 220.05638 42611.0 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
2648 221.05324 329863.0 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" 2648 221.05324 329863.0 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True"
2649 233.05731 59799.0 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" 2649 233.05731 59799.0 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
2650 238.06659 64784.0 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" 2650 238.06659 64784.0 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
2651 240.06252 447032.0 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" 2651 240.06252 447032.0 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
2652 245.07082 222043.0 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" 2652 245.07082 222043.0 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
2653 247.06392 273902.0 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" 2653 247.06392 273902.0 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
2654 247.06705 1414469.0 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" 2654 247.06705 1414469.0 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
2655 260.0687 348712.0 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" 2655 260.0687 348712.0 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True"
2656 267.07318 2569566.0 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" 2656 267.07318 2569566.0 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True"
2657 273.06406 84541.0 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" 2657 273.06406 84541.0 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
2658 273.07617 78440.0 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" 2658 273.07617 78440.0 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True"
2659 286.07156 143270.0 2659 286.07156 143270.0
2660 287.07932 2154516.0 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" 2660 287.07932 2154516.0 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True"
2661 288.0871 575359.0 2661 288.0871 575359.0
2662 330.08609 207585.0 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" 2662 330.08609 207585.0 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"
2663 2663
2664 COMPOUND_NAME: Metalaxyl
2664 SCANNUMBER: 3592 2665 SCANNUMBER: 3592
2665 IONMODE: positive 2666 IONMODE: positive
2666 SPECTRUMTYPE: Centroid 2667 SPECTRUMTYPE: Centroid
2667 FORMULA: C15H21NO4 2668 FORMULA: C15H21NO4
2668 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N 2669 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
2669 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C 2670 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
2670 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2671 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2671 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2672 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2672 IONIZATION: ESI+ 2673 IONIZATION: ESI+
2673 LICENSE: CC BY-NC 2674 LICENSE: CC BY-NC
2674 COMPOUND_NAME: Metalaxyl
2675 RETENTION_TIME: 5.550616 2675 RETENTION_TIME: 5.550616
2676 PRECURSOR_MZ: 280.1547 2676 PRECURSOR_MZ: 280.1547
2677 ADDUCT: [M+H]+ 2677 ADDUCT: [M+H]+
2678 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2678 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2679 NUM PEAKS: 24 2679 NUM PEAKS: 24
2680 91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 2680 91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
2681 105.06991 446715.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" 2681 105.06991 446715.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
2682 117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" 2682 117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
2683 118.06519 181419.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" 2683 118.06519 181419.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
2684 119.0857 203031.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 2684 119.0857 203031.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
2685 120.081 86040.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" 2685 120.081 86040.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
2686 121.08883 168662.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" 2686 121.08883 168662.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
2687 130.06528 459915.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 2687 130.06528 459915.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
2688 131.0731 294735.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" 2688 131.0731 294735.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
2689 132.08089 1629425.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 2689 132.08089 1629425.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
2690 133.08878 1053467.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 2690 133.08878 1053467.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
2691 134.09659 2186175.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 2691 134.09659 2186175.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
2692 144.08099 390383.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 2692 144.08099 390383.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
2693 145.08881 2412390.0 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" 2693 145.08881 2412390.0 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
2694 146.09682 729220.0 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" 2694 146.09682 729220.0 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
2695 147.10434 123350.0 2695 147.10434 123350.0
2696 148.11217 2255058.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" 2696 148.11217 2255058.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
2697 150.09151 223495.0 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" 2697 150.09151 223495.0 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True"
2698 158.0966 105904.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" 2698 158.0966 105904.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
2699 160.11201 8036024.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" 2699 160.11201 8036024.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
2700 162.12798 1800051.0 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" 2700 162.12798 1800051.0 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
2701 164.10716 139534.0 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" 2701 164.10716 139534.0 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True"
2702 192.13879 614235.0 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" 2702 192.13879 614235.0 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
2703 220.13348 136200.0 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" 2703 220.13348 136200.0 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
2704 2704
2705 COMPOUND_NAME: Myclobutanil
2705 SCANNUMBER: 4181 2706 SCANNUMBER: 4181
2706 IONMODE: positive 2707 IONMODE: positive
2707 SPECTRUMTYPE: Centroid 2708 SPECTRUMTYPE: Centroid
2708 FORMULA: C15H17N4Cl 2709 FORMULA: C15H17N4Cl
2709 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N 2710 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
2710 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N 2711 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
2711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2712 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2713 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2713 IONIZATION: ESI+ 2714 IONIZATION: ESI+
2714 LICENSE: CC BY-NC 2715 LICENSE: CC BY-NC
2715 COMPOUND_NAME: Myclobutanil
2716 RETENTION_TIME: 6.259462 2716 RETENTION_TIME: 6.259462
2717 PRECURSOR_MZ: 289.1221 2717 PRECURSOR_MZ: 289.1221
2718 ADDUCT: [M+H]+ 2718 ADDUCT: [M+H]+
2719 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2720 NUM PEAKS: 18 2720 NUM PEAKS: 18
2721 89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 2721 89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
2722 98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 2722 98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
2723 115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 2723 115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2724 116.06212 93918.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 2724 116.06212 93918.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
2725 125.01308 47666.0 2725 125.01308 47666.0
2726 125.01533 2894088.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 2726 125.01533 2894088.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
2727 128.04958 45144.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 2727 128.04958 45144.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
2728 130.06528 66651.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 2728 130.06528 66651.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
2729 137.01562 42490.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 2729 137.01562 42490.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
2730 149.01559 47429.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 2730 149.01559 47429.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
2731 150.0106 90969.0 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" 2731 150.0106 90969.0 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True"
2732 151.03107 531808.0 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" 2732 151.03107 531808.0 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
2733 153.06992 32172.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 2733 153.06992 32172.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
2734 164.02652 222253.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" 2734 164.02652 222253.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True"
2735 166.04185 38601.0 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" 2735 166.04185 38601.0 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True"
2736 168.09337 31175.0 2736 168.09337 31175.0
2737 175.03131 41390.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 2737 175.03131 41390.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
2738 178.04208 93247.0 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" 2738 178.04208 93247.0 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
2739 2739
2740 COMPOUND_NAME: Oxadixyl
2740 SCANNUMBER: 3029 2741 SCANNUMBER: 3029
2741 IONMODE: positive 2742 IONMODE: positive
2742 SPECTRUMTYPE: Centroid 2743 SPECTRUMTYPE: Centroid
2743 FORMULA: C14H18N2O4 2744 FORMULA: C14H18N2O4
2744 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N 2745 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
2745 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O 2746 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
2746 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2747 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2747 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2748 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2748 IONIZATION: ESI+ 2749 IONIZATION: ESI+
2749 LICENSE: CC BY-NC 2750 LICENSE: CC BY-NC
2750 COMPOUND_NAME: Oxadixyl
2751 RETENTION_TIME: 4.402048 2751 RETENTION_TIME: 4.402048
2752 PRECURSOR_MZ: 279.1344 2752 PRECURSOR_MZ: 279.1344
2753 ADDUCT: [M+H]+ 2753 ADDUCT: [M+H]+
2754 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2754 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2755 NUM PEAKS: 7 2755 NUM PEAKS: 7
2756 102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" 2756 102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
2757 132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 2757 132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
2758 133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 2758 133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
2759 160.07613 49235.0 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" 2759 160.07613 49235.0 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
2760 192.10234 94587.0 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" 2760 192.10234 94587.0 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
2761 219.11325 4470994.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" 2761 219.11325 4470994.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True"
2762 279.13367 216370.0 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" 2762 279.13367 216370.0 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"
2763 2763
2764 COMPOUND_NAME: Prochloraz
2764 SCANNUMBER: 7968 2765 SCANNUMBER: 7968
2765 IONMODE: positive 2766 IONMODE: positive
2766 SPECTRUMTYPE: Centroid 2767 SPECTRUMTYPE: Centroid
2767 FORMULA: C15H16N3O2Cl3 2768 FORMULA: C15H16N3O2Cl3
2768 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N 2769 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
2769 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl 2770 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
2770 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2771 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2771 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2772 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2772 IONIZATION: ESI+ 2773 IONIZATION: ESI+
2773 LICENSE: CC BY-NC 2774 LICENSE: CC BY-NC
2774 COMPOUND_NAME: Prochloraz
2775 RETENTION_TIME: 7.089308 2775 RETENTION_TIME: 7.089308
2776 PRECURSOR_MZ: 376.0388 2776 PRECURSOR_MZ: 376.0388
2777 ADDUCT: [M+H]+ 2777 ADDUCT: [M+H]+
2778 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2778 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2779 NUM PEAKS: 3 2779 NUM PEAKS: 3
2780 265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" 2780 265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
2781 308.00125 53942956.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" 2781 308.00125 53942956.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True"
2782 376.03964 3704219.0 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" 2782 376.03964 3704219.0 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"
2783 2783
2784 COMPOUND_NAME: Prometon_1
2784 SCANNUMBER: 2214 2785 SCANNUMBER: 2214
2785 IONMODE: positive 2786 IONMODE: positive
2786 SPECTRUMTYPE: Centroid 2787 SPECTRUMTYPE: Centroid
2787 FORMULA: C10H19N5O 2788 FORMULA: C10H19N5O
2788 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N 2789 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
2789 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 2790 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
2790 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2791 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2791 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2792 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2792 IONIZATION: ESI+ 2793 IONIZATION: ESI+
2793 LICENSE: CC BY-NC 2794 LICENSE: CC BY-NC
2794 COMPOUND_NAME: Prometon_1
2795 RETENTION_TIME: 3.185351 2795 RETENTION_TIME: 3.185351
2796 PRECURSOR_MZ: 226.1667 2796 PRECURSOR_MZ: 226.1667
2797 ADDUCT: [M+H]+ 2797 ADDUCT: [M+H]+
2798 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2798 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2799 NUM PEAKS: 16 2799 NUM PEAKS: 16
2800 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 2800 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
2801 85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 2801 85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
2802 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 2802 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
2803 96.05572 2045746.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" 2803 96.05572 2045746.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
2804 97.03974 2776563.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" 2804 97.03974 2776563.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
2805 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 2805 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
2806 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" 2806 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
2807 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 2807 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
2808 110.0716 223643.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" 2808 110.0716 223643.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
2809 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" 2809 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
2810 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" 2810 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
2811 138.07761 783556.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" 2811 138.07761 783556.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
2812 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 2812 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
2813 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" 2813 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
2814 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" 2814 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
2815 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" 2815 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
2816 2816
2817 COMPOUND_NAME: Prometon_2
2817 SCANNUMBER: 2376 2818 SCANNUMBER: 2376
2818 IONMODE: positive 2819 IONMODE: positive
2819 SPECTRUMTYPE: Centroid 2820 SPECTRUMTYPE: Centroid
2820 FORMULA: C10H19N5O 2821 FORMULA: C10H19N5O
2821 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N 2822 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
2822 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 2823 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
2823 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2824 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2824 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2825 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2825 IONIZATION: ESI+ 2826 IONIZATION: ESI+
2826 LICENSE: CC BY-NC 2827 LICENSE: CC BY-NC
2827 COMPOUND_NAME: Prometon_2
2828 RETENTION_TIME: 3.288845 2828 RETENTION_TIME: 3.288845
2829 PRECURSOR_MZ: 226.1663 2829 PRECURSOR_MZ: 226.1663
2830 ADDUCT: [M+H]+ 2830 ADDUCT: [M+H]+
2831 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2831 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2832 NUM PEAKS: 22 2832 NUM PEAKS: 22
2833 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 2833 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
2834 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 2834 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
2835 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 2835 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
2836 96.05572 3992152.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" 2836 96.05572 3992152.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
2837 97.03974 3296917.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" 2837 97.03974 3296917.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
2838 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 2838 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
2839 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" 2839 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
2840 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 2840 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
2841 110.0716 143123.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" 2841 110.0716 143123.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
2842 113.0825 152844.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" 2842 113.0825 152844.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
2843 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" 2843 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
2844 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" 2844 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
2845 127.09787 169642.0 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" 2845 127.09787 169642.0 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True"
2846 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" 2846 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
2847 129.0112 167032.0 2847 129.0112 167032.0
2848 138.07761 953215.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" 2848 138.07761 953215.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
2849 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 2849 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
2850 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" 2850 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
2851 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" 2851 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
2852 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" 2852 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
2853 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" 2853 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
2854 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" 2854 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
2855 2855
2856 COMPOUND_NAME: Pymetrozine
2856 SCANNUMBER: 1328 2857 SCANNUMBER: 1328
2857 IONMODE: positive 2858 IONMODE: positive
2858 SPECTRUMTYPE: Centroid 2859 SPECTRUMTYPE: Centroid
2859 FORMULA: C10H11N5O 2860 FORMULA: C10H11N5O
2860 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N 2861 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
2861 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O 2862 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
2862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2863 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2864 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2864 IONIZATION: ESI+ 2865 IONIZATION: ESI+
2865 LICENSE: CC BY-NC 2866 LICENSE: CC BY-NC
2866 COMPOUND_NAME: Pymetrozine
2867 RETENTION_TIME: 1.373368 2867 RETENTION_TIME: 1.373368
2868 PRECURSOR_MZ: 218.1044 2868 PRECURSOR_MZ: 218.1044
2869 ADDUCT: [M+H]+ 2869 ADDUCT: [M+H]+
2870 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2871 NUM PEAKS: 2 2871 NUM PEAKS: 2
2872 96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 2872 96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
2873 105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" 2873 105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
2874 2874
2875 COMPOUND_NAME: Pyracarbolid
2875 SCANNUMBER: 3243 2876 SCANNUMBER: 3243
2876 IONMODE: positive 2877 IONMODE: positive
2877 SPECTRUMTYPE: Centroid 2878 SPECTRUMTYPE: Centroid
2878 FORMULA: C13H15NO2 2879 FORMULA: C13H15NO2
2879 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N 2880 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
2880 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 2881 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
2881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2882 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2883 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2883 IONIZATION: ESI+ 2884 IONIZATION: ESI+
2884 LICENSE: CC BY-NC 2885 LICENSE: CC BY-NC
2885 COMPOUND_NAME: Pyracarbolid
2886 RETENTION_TIME: 4.72542 2886 RETENTION_TIME: 4.72542
2887 PRECURSOR_MZ: 218.1182 2887 PRECURSOR_MZ: 218.1182
2888 ADDUCT: [M+H]+ 2888 ADDUCT: [M+H]+
2889 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2890 NUM PEAKS: 8 2890 NUM PEAKS: 8
2891 92.04956 222486.0 2891 92.04956 222486.0
2892 95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" 2892 95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
2893 97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" 2893 97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
2894 97.06489 514552.0 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" 2894 97.06489 514552.0 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
2895 105.04477 279492.0 2895 105.04477 279492.0
2896 107.04936 2653095.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 2896 107.04936 2653095.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
2897 115.03907 949155.0 2897 115.03907 949155.0
2898 125.05998 14590636.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" 2898 125.05998 14590636.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
2899 2899
2900 COMPOUND_NAME: Pyrimethanil
2900 SCANNUMBER: 3684 2901 SCANNUMBER: 3684
2901 IONMODE: positive 2902 IONMODE: positive
2902 SPECTRUMTYPE: Centroid 2903 SPECTRUMTYPE: Centroid
2903 FORMULA: C12H13N3 2904 FORMULA: C12H13N3
2904 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N 2905 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
2905 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 2906 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
2906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2907 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2908 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2908 IONIZATION: ESI+ 2909 IONIZATION: ESI+
2909 LICENSE: CC BY-NC 2910 LICENSE: CC BY-NC
2910 COMPOUND_NAME: Pyrimethanil
2911 RETENTION_TIME: 5.598423 2911 RETENTION_TIME: 5.598423
2912 PRECURSOR_MZ: 200.1186 2912 PRECURSOR_MZ: 200.1186
2913 ADDUCT: [M+H]+ 2913 ADDUCT: [M+H]+
2914 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2915 NUM PEAKS: 43 2915 NUM PEAKS: 43
2916 91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 2916 91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
2917 92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 2917 92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
2918 93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 2918 93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
2919 95.04928 864623.0 2919 95.04928 864623.0
2920 105.04505 538940.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 2920 105.04505 538940.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
2921 107.06065 6806452.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" 2921 107.06065 6806452.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
2922 115.05464 651194.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 2922 115.05464 651194.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2923 116.0497 189558.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" 2923 116.0497 189558.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
2924 117.0574 297627.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 2924 117.0574 297627.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
2925 118.05279 470418.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" 2925 118.05279 470418.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
2926 118.06519 941436.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 2926 118.06519 941436.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
2927 119.06059 1862863.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" 2927 119.06059 1862863.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
2928 125.07124 2658422.0 2928 125.07124 2658422.0
2929 129.07021 373721.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 2929 129.07021 373721.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
2930 131.06062 510426.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" 2930 131.06062 510426.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
2931 132.08089 163131.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 2931 132.08089 163131.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
2932 139.05466 180641.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 2932 139.05466 180641.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
2933 140.0497 332716.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 2933 140.0497 332716.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
2934 141.05769 348146.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 2934 141.05769 348146.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
2935 142.06525 1271766.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 2935 142.06525 1271766.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
2936 143.06068 2584610.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" 2936 143.06068 2584610.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
2937 143.07307 643411.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" 2937 143.07307 643411.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
2938 154.06532 150404.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 2938 154.06532 150404.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
2939 155.06065 150810.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 2939 155.06065 150810.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
2940 156.06825 358067.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" 2940 156.06825 358067.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
2941 156.08081 843618.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" 2941 156.08081 843618.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
2942 158.08434 235445.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" 2942 158.08434 235445.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
2943 158.0966 250403.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" 2943 158.0966 250403.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
2944 159.09198 1057014.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" 2944 159.09198 1057014.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
2945 166.06538 692025.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" 2945 166.06538 692025.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
2946 167.07332 885398.0 2946 167.07332 885398.0
2947 168.06824 6869380.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" 2947 168.06824 6869380.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
2948 173.10771 334158.0 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" 2948 173.10771 334158.0 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True"
2949 173.50755 193551.0 2949 173.50755 193551.0
2950 181.07629 2021052.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" 2950 181.07629 2021052.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
2951 182.08163 471666.0 2951 182.08163 471666.0
2952 182.08427 7602030.0 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" 2952 182.08427 7602030.0 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
2953 183.09206 8147444.0 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" 2953 183.09206 8147444.0 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
2954 184.08679 232595.0 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" 2954 184.08679 232595.0 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
2955 185.09505 609372.0 2955 185.09505 609372.0
2956 198.10313 499158.0 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" 2956 198.10313 499158.0 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
2957 199.11044 154902.0 2957 199.11044 154902.0
2958 200.11862 13352280.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" 2958 200.11862 13352280.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"
2959 2959
2960 COMPOUND_NAME: Pyriproxyfen
2960 SCANNUMBER: 10159 2961 SCANNUMBER: 10159
2961 IONMODE: positive 2962 IONMODE: positive
2962 SPECTRUMTYPE: Centroid 2963 SPECTRUMTYPE: Centroid
2963 FORMULA: C20H19NO3 2964 FORMULA: C20H19NO3
2964 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N 2965 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
2965 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 2966 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
2966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2967 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 2968 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2968 IONIZATION: ESI+ 2969 IONIZATION: ESI+
2969 LICENSE: CC BY-NC 2970 LICENSE: CC BY-NC
2970 COMPOUND_NAME: Pyriproxyfen
2971 RETENTION_TIME: 7.483148 2971 RETENTION_TIME: 7.483148
2972 PRECURSOR_MZ: 322.1441 2972 PRECURSOR_MZ: 322.1441
2973 ADDUCT: [M+H]+ 2973 ADDUCT: [M+H]+
2974 INSTRUMENT_TYPE: LC-ESI-Orbitrap 2974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2975 NUM PEAKS: 21 2975 NUM PEAKS: 21
2976 91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 2976 91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
2977 95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 2977 95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
2978 96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" 2978 96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
2979 105.04505 1487815.0 2979 105.04505 1487815.0
2980 105.0702 2138528.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 2980 105.0702 2138528.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
2981 115.05464 2166874.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 2981 115.05464 2166874.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
2982 119.04944 13154060.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 2982 119.04944 13154060.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
2983 128.06239 2789226.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 2983 128.06239 2789226.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
2984 129.07021 18069414.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 2984 129.07021 18069414.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
2985 133.06531 2250340.0 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" 2985 133.06531 2250340.0 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
2986 134.07285 5007071.0 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" 2986 134.07285 5007071.0 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False"
2987 141.07028 4802710.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 2987 141.07028 4802710.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
2988 153.07043 578116.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" 2988 153.07043 578116.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
2989 155.06065 601649.0 2989 155.06065 601649.0
2990 157.06509 3489445.0 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" 2990 157.06509 3489445.0 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
2991 170.07298 834102.0 2991 170.07298 834102.0
2992 181.06517 682957.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 2992 181.06517 682957.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
2993 185.05991 13867037.0 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" 2993 185.05991 13867037.0 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True"
2994 186.06801 602621.0 2994 186.06801 602621.0
2995 194.07315 653455.0 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" 2995 194.07315 653455.0 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
2996 199.07576 804230.0 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" 2996 199.07576 804230.0 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"
2997 2997
2998 COMPOUND_NAME: Mepronil
2998 SCANNUMBER: 5448 2999 SCANNUMBER: 5448
2999 IONMODE: positive 3000 IONMODE: positive
3000 SPECTRUMTYPE: Centroid 3001 SPECTRUMTYPE: Centroid
3001 FORMULA: C17H19NO2 3002 FORMULA: C17H19NO2
3002 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N 3003 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
3003 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C 3004 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
3004 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3005 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3006 IONIZATION: ESI+ 3007 IONIZATION: ESI+
3007 LICENSE: CC BY-NC 3008 LICENSE: CC BY-NC
3008 COMPOUND_NAME: Mepronil
3009 RETENTION_TIME: 6.63015 3009 RETENTION_TIME: 6.63015
3010 PRECURSOR_MZ: 270.1492 3010 PRECURSOR_MZ: 270.1492
3011 ADDUCT: [M+H]+ 3011 ADDUCT: [M+H]+
3012 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3012 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3013 NUM PEAKS: 8 3013 NUM PEAKS: 8
3014 91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3014 91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3015 107.04936 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" 3015 107.04936 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
3016 108.0449 232011.0 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" 3016 108.0449 232011.0 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True"
3017 109.0651 1528311.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" 3017 109.0651 1528311.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
3018 111.04436 177960.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 3018 111.04436 177960.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
3019 119.04979 16405699.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" 3019 119.04979 16405699.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
3020 119.0592 353581.0 3020 119.0592 353581.0
3021 136.03949 166339.0 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" 3021 136.03949 166339.0 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"
3022 3022
3023 COMPOUND_NAME: Spiroxamine_2
3023 SCANNUMBER: 3190 3024 SCANNUMBER: 3190
3024 IONMODE: positive 3025 IONMODE: positive
3025 SPECTRUMTYPE: Centroid 3026 SPECTRUMTYPE: Centroid
3026 FORMULA: C18H35NO2 3027 FORMULA: C18H35NO2
3027 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N 3028 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3028 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC 3029 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3029 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3030 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3030 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3031 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3031 IONIZATION: ESI+ 3032 IONIZATION: ESI+
3032 LICENSE: CC BY-NC 3033 LICENSE: CC BY-NC
3033 COMPOUND_NAME: Spiroxamine_2
3034 RETENTION_TIME: 4.628222 3034 RETENTION_TIME: 4.628222
3035 PRECURSOR_MZ: 298.2747 3035 PRECURSOR_MZ: 298.2747
3036 ADDUCT: [M+H]+ 3036 ADDUCT: [M+H]+
3037 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3037 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3038 NUM PEAKS: 4 3038 NUM PEAKS: 4
3039 100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" 3039 100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
3040 102.09142 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" 3040 102.09142 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
3041 126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" 3041 126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
3042 144.13857 10367585.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" 3042 144.13857 10367585.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
3043 3043
3044 COMPOUND_NAME: Tebufenpyrad
3044 SCANNUMBER: 8797 3045 SCANNUMBER: 8797
3045 IONMODE: positive 3046 IONMODE: positive
3046 SPECTRUMTYPE: Centroid 3047 SPECTRUMTYPE: Centroid
3047 FORMULA: C18H24N3OCl 3048 FORMULA: C18H24N3OCl
3048 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N 3049 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
3049 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C 3050 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
3050 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3051 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3051 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3052 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3052 IONIZATION: ESI+ 3053 IONIZATION: ESI+
3053 LICENSE: CC BY-NC 3054 LICENSE: CC BY-NC
3054 COMPOUND_NAME: Tebufenpyrad
3055 RETENTION_TIME: 7.223254 3055 RETENTION_TIME: 7.223254
3056 PRECURSOR_MZ: 334.1692 3056 PRECURSOR_MZ: 334.1692
3057 ADDUCT: [M+H]+ 3057 ADDUCT: [M+H]+
3058 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3058 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3059 NUM PEAKS: 17 3059 NUM PEAKS: 17
3060 90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" 3060 90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
3061 91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3061 91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3062 105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 3062 105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3063 107.08593 482744.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 3063 107.08593 482744.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
3064 117.02172 17275010.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" 3064 117.02172 17275010.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
3065 117.06997 1213127.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" 3065 117.06997 1213127.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
3066 119.0857 4335492.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" 3066 119.0857 4335492.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
3067 130.02946 271510.0 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" 3067 130.02946 271510.0 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
3068 131.08559 179894.0 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" 3068 131.08559 179894.0 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
3069 132.09351 4494128.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" 3069 132.09351 4494128.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
3070 145.05318 15327344.0 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" 3070 145.05318 15327344.0 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
3071 145.10149 224176.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 3071 145.10149 224176.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
3072 147.11679 8812113.0 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" 3072 147.11679 8812113.0 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
3073 171.03239 1499108.0 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" 3073 171.03239 1499108.0 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True"
3074 188.05853 456215.0 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" 3074 188.05853 456215.0 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True"
3075 200.05861 396435.0 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" 3075 200.05861 396435.0 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True"
3076 334.16821 933979.0 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" 3076 334.16821 933979.0 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"
3077 3077
3078 COMPOUND_NAME: Terbumeton_1
3078 SCANNUMBER: 2214 3079 SCANNUMBER: 2214
3079 IONMODE: positive 3080 IONMODE: positive
3080 SPECTRUMTYPE: Centroid 3081 SPECTRUMTYPE: Centroid
3081 FORMULA: C10H19N5O 3082 FORMULA: C10H19N5O
3082 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N 3083 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3083 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C 3084 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3084 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3085 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3085 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3086 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3086 IONIZATION: ESI+ 3087 IONIZATION: ESI+
3087 LICENSE: CC BY-NC 3088 LICENSE: CC BY-NC
3088 COMPOUND_NAME: Terbumeton_1
3089 RETENTION_TIME: 3.185351 3089 RETENTION_TIME: 3.185351
3090 PRECURSOR_MZ: 226.1667 3090 PRECURSOR_MZ: 226.1667
3091 ADDUCT: [M+H]+ 3091 ADDUCT: [M+H]+
3092 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3092 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3093 NUM PEAKS: 16 3093 NUM PEAKS: 16
3094 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3094 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3095 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 3095 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
3096 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3096 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3097 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" 3097 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
3098 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 3098 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3099 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 3099 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3100 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 3100 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3101 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 3101 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3102 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 3102 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3103 114.06643 4195590.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" 3103 114.06643 4195590.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
3104 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 3104 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3105 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" 3105 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
3106 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" 3106 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
3107 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 3107 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3108 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 3108 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3109 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" 3109 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
3110 3110
3111 COMPOUND_NAME: Terbumeton_2
3111 SCANNUMBER: 2376 3112 SCANNUMBER: 2376
3112 IONMODE: positive 3113 IONMODE: positive
3113 SPECTRUMTYPE: Centroid 3114 SPECTRUMTYPE: Centroid
3114 FORMULA: C10H19N5O 3115 FORMULA: C10H19N5O
3115 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N 3116 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3116 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C 3117 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3117 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3118 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3118 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3119 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3119 IONIZATION: ESI+ 3120 IONIZATION: ESI+
3120 LICENSE: CC BY-NC 3121 LICENSE: CC BY-NC
3121 COMPOUND_NAME: Terbumeton_2
3122 RETENTION_TIME: 3.288845 3122 RETENTION_TIME: 3.288845
3123 PRECURSOR_MZ: 226.1663 3123 PRECURSOR_MZ: 226.1663
3124 ADDUCT: [M+H]+ 3124 ADDUCT: [M+H]+
3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3126 NUM PEAKS: 22 3126 NUM PEAKS: 22
3127 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3127 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3128 85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 3128 85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
3129 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3129 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3130 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" 3130 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
3131 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 3131 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3132 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 3132 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3133 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 3133 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3134 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 3134 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3135 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 3135 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3136 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" 3136 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
3137 114.06643 5615716.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" 3137 114.06643 5615716.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
3138 125.0461 170765.0 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" 3138 125.0461 170765.0 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
3139 127.09787 169642.0 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" 3139 127.09787 169642.0 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
3140 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 3140 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3141 129.0112 167032.0 3141 129.0112 167032.0
3142 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" 3142 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
3143 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" 3143 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
3144 153.07755 208846.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" 3144 153.07755 208846.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
3145 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 3145 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3146 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 3146 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3147 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" 3147 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
3148 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" 3148 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"
3149 3149
3150 COMPOUND_NAME: Triadimefon
3150 SCANNUMBER: 4753 3151 SCANNUMBER: 4753
3151 IONMODE: positive 3152 IONMODE: positive
3152 SPECTRUMTYPE: Centroid 3153 SPECTRUMTYPE: Centroid
3153 FORMULA: C14H16N3O2Cl 3154 FORMULA: C14H16N3O2Cl
3154 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N 3155 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
3155 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl 3156 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
3156 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3157 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3157 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3158 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3158 IONIZATION: ESI+ 3159 IONIZATION: ESI+
3159 LICENSE: CC BY-NC 3160 LICENSE: CC BY-NC
3160 COMPOUND_NAME: Triadimefon
3161 RETENTION_TIME: 6.495691 3161 RETENTION_TIME: 6.495691
3162 PRECURSOR_MZ: 294.101 3162 PRECURSOR_MZ: 294.101
3163 ADDUCT: [M+H]+ 3163 ADDUCT: [M+H]+
3164 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3164 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3165 NUM PEAKS: 34 3165 NUM PEAKS: 34
3166 91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3166 91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3167 93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 3167 93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
3168 94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 3168 94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
3169 95.04928 293143.0 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 3169 95.04928 293143.0 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
3170 98.99973 2161492.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 3170 98.99973 2161492.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
3171 103.03109 47635.0 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" 3171 103.03109 47635.0 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
3172 105.04505 158971.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 3172 105.04505 158971.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
3173 107.04936 77343.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 3173 107.04936 77343.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
3174 109.0651 56624.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 3174 109.0651 56624.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
3175 110.03504 91263.0 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" 3175 110.03504 91263.0 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
3176 110.99978 78358.0 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" 3176 110.99978 78358.0 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
3177 111.04436 239293.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 3177 111.04436 239293.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
3178 113.0154 1133437.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 3178 113.0154 1133437.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
3179 119.04944 129126.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 3179 119.04944 129126.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
3180 119.06059 60561.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 3180 119.06059 60561.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
3181 120.05734 170448.0 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" 3181 120.05734 170448.0 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
3182 121.03985 123630.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" 3182 121.03985 123630.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
3183 125.01533 88037.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 3183 125.01533 88037.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
3184 126.99488 4331208.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" 3184 126.99488 4331208.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
3185 127.03099 234800.0 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" 3185 127.03099 234800.0 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
3186 129.01041 2984985.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" 3186 129.01041 2984985.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
3187 133.10155 53571.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 3187 133.10155 53571.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
3188 137.01562 52817.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 3188 137.01562 52817.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
3189 139.00583 1903109.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 3189 139.00583 1903109.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
3190 141.0105 4051184.0 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" 3190 141.0105 4051184.0 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True"
3191 146.07265 75724.0 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" 3191 146.07265 75724.0 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
3192 147.08089 154110.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 3192 147.08089 154110.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
3193 155.02592 1609516.0 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" 3193 155.02592 1609516.0 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
3194 159.02092 270169.0 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" 3194 159.02092 270169.0 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
3195 161.09631 105167.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" 3195 161.09631 105167.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
3196 173.50877 58953.0 3196 173.50877 58953.0
3197 175.07544 124355.0 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" 3197 175.07544 124355.0 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
3198 190.09877 46793.0 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" 3198 190.09877 46793.0 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False"
3199 197.073 124633.0 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" 3199 197.073 124633.0 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
3200 3200
3201 COMPOUND_NAME: Trifloxystrobin
3201 SCANNUMBER: 8085 3202 SCANNUMBER: 8085
3202 IONMODE: positive 3203 IONMODE: positive
3203 SPECTRUMTYPE: Centroid 3204 SPECTRUMTYPE: Centroid
3204 FORMULA: C20H19N2O4F3 3205 FORMULA: C20H19N2O4F3
3205 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N 3206 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
3206 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC 3207 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
3207 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3208 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3209 IONIZATION: ESI+ 3210 IONIZATION: ESI+
3210 LICENSE: CC BY-NC 3211 LICENSE: CC BY-NC
3211 COMPOUND_NAME: Trifloxystrobin
3212 RETENTION_TIME: 7.117416 3212 RETENTION_TIME: 7.117416
3213 PRECURSOR_MZ: 409.1378 3213 PRECURSOR_MZ: 409.1378
3214 ADDUCT: [M+H]+ 3214 ADDUCT: [M+H]+
3215 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3215 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3216 NUM PEAKS: 20 3216 NUM PEAKS: 20
3217 89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 3217 89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
3218 91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3218 91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3219 105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" 3219 105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
3220 116.05004 3644672.0 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" 3220 116.05004 3644672.0 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True"
3221 117.05774 1059431.0 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" 3221 117.05774 1059431.0 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False"
3222 118.06553 996646.0 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" 3222 118.06553 996646.0 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True"
3223 119.04944 261371.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 3223 119.04944 261371.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
3224 130.06567 752094.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" 3224 130.06567 752094.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
3225 131.07352 3968814.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" 3225 131.07352 3968814.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
3226 132.04504 549533.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" 3226 132.04504 549533.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
3227 132.08128 1313192.0 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" 3227 132.08128 1313192.0 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
3228 134.06033 476020.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" 3228 134.06033 476020.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
3229 145.02644 9201794.0 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" 3229 145.02644 9201794.0 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
3230 146.06033 1786913.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" 3230 146.06033 1786913.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True"
3231 147.06844 435652.0 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" 3231 147.06844 435652.0 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False"
3232 161.0475 625467.0 3232 161.0475 625467.0
3233 163.03706 449951.0 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" 3233 163.03706 449951.0 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
3234 173.03255 3885334.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" 3234 173.03255 3885334.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
3235 186.05302 16153518.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" 3235 186.05302 16153518.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
3236 206.08214 362046.0 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" 3236 206.08214 362046.0 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"
3237 3237
3238 COMPOUND_NAME: Zoxamide
3238 SCANNUMBER: 7511 3239 SCANNUMBER: 7511
3239 IONMODE: positive 3240 IONMODE: positive
3240 SPECTRUMTYPE: Centroid 3241 SPECTRUMTYPE: Centroid
3241 FORMULA: C14H16Cl3NO2 3242 FORMULA: C14H16Cl3NO2
3242 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N 3243 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
3243 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C 3244 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
3244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3245 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3246 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3246 IONIZATION: ESI+ 3247 IONIZATION: ESI+
3247 LICENSE: CC BY-NC 3248 LICENSE: CC BY-NC
3248 COMPOUND_NAME: Zoxamide
3249 RETENTION_TIME: 7.042906 3249 RETENTION_TIME: 7.042906
3250 PRECURSOR_MZ: 336.0327 3250 PRECURSOR_MZ: 336.0327
3251 ADDUCT: [M+H]+ 3251 ADDUCT: [M+H]+
3252 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3253 NUM PEAKS: 7 3253 NUM PEAKS: 7
3254 122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 3254 122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
3255 158.97681 2350836.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" 3255 158.97681 2350836.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True"
3256 160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" 3256 160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
3257 176.98717 132424.0 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" 3257 176.98717 132424.0 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True"
3258 186.97179 7551578.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" 3258 186.97179 7551578.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
3259 186.98138 1310863.0 3259 186.98138 1310863.0
3260 203.99802 105210.0 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" 3260 203.99802 105210.0 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"
3261 3261
3262 COMPOUND_NAME: Quinoxyfen
3262 SCANNUMBER: 10658 3263 SCANNUMBER: 10658
3263 IONMODE: positive 3264 IONMODE: positive
3264 SPECTRUMTYPE: Centroid 3265 SPECTRUMTYPE: Centroid
3265 FORMULA: C15H8NOCl2F 3266 FORMULA: C15H8NOCl2F
3266 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N 3267 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
3267 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl 3268 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
3268 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3269 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3270 IONIZATION: ESI+ 3271 IONIZATION: ESI+
3271 LICENSE: CC BY-NC 3272 LICENSE: CC BY-NC
3272 COMPOUND_NAME: Quinoxyfen
3273 RETENTION_TIME: 7.693292 3273 RETENTION_TIME: 7.693292
3274 PRECURSOR_MZ: 308.0046 3274 PRECURSOR_MZ: 308.0046
3275 ADDUCT: [M+H]+ 3275 ADDUCT: [M+H]+
3276 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3276 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3277 NUM PEAKS: 28 3277 NUM PEAKS: 28
3278 113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" 3278 113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
3279 123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 3279 123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
3280 123.03591 2234640.0 3280 123.03591 2234640.0
3281 133.05254 505534.0 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" 3281 133.05254 505534.0 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
3282 150.01109 1173838.0 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" 3282 150.01109 1173838.0 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
3283 162.01112 4388227.0 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" 3283 162.01112 4388227.0 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True"
3284 168.02145 1536952.0 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" 3284 168.02145 1536952.0 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
3285 178.01723 957090.0 3285 178.01723 957090.0
3286 183.97221 586345.0 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" 3286 183.97221 586345.0 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
3287 184.97952 1042789.0 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" 3287 184.97952 1042789.0 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
3288 196.98022 34758736.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" 3288 196.98022 34758736.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False"
3289 209.06372 991608.0 3289 209.06372 991608.0
3290 210.0717 743797.0 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" 3290 210.0717 743797.0 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
3291 212.97452 543051.0 3291 212.97452 543051.0
3292 213.98238 16892596.0 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" 3292 213.98238 16892596.0 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True"
3293 217.02182 350576.0 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" 3293 217.02182 350576.0 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
3294 219.02536 368183.0 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" 3294 219.02536 368183.0 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
3295 225.03487 908834.0 3295 225.03487 908834.0
3296 237.05934 2476225.0 3296 237.05934 2476225.0
3297 238.06659 390133.0 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" 3297 238.06659 390133.0 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True"
3298 244.03317 3467599.0 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" 3298 244.03317 3467599.0 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
3299 245.04095 5069296.0 3299 245.04095 5069296.0
3300 253.02917 653474.0 3300 253.02917 653474.0
3301 254.03786 417640.0 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" 3301 254.03786 417640.0 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True"
3302 272.02798 14312807.0 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" 3302 272.02798 14312807.0 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True"
3303 280.00934 1380984.0 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" 3303 280.00934 1380984.0 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
3304 287.99789 1053238.0 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" 3304 287.99789 1053238.0 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True"
3305 308.00415 16622164.0 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" 3305 308.00415 16622164.0 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"
3306 3306
3307 COMPOUND_NAME: Rotenone
3307 SCANNUMBER: 10564 3308 SCANNUMBER: 10564
3308 IONMODE: positive 3309 IONMODE: positive
3309 SPECTRUMTYPE: Centroid 3310 SPECTRUMTYPE: Centroid
3310 FORMULA: C23H22O6 3311 FORMULA: C23H22O6
3311 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N 3312 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
3312 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C 3313 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
3313 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3314 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3314 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3315 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3315 IONIZATION: ESI+ 3316 IONIZATION: ESI+
3316 LICENSE: CC BY-NC 3317 LICENSE: CC BY-NC
3317 COMPOUND_NAME: Rotenone
3318 RETENTION_TIME: 7.674882 3318 RETENTION_TIME: 7.674882
3319 PRECURSOR_MZ: 395.1498 3319 PRECURSOR_MZ: 395.1498
3320 ADDUCT: [M+H]+ 3320 ADDUCT: [M+H]+
3321 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3321 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3322 NUM PEAKS: 118 3322 NUM PEAKS: 118
3323 91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 3323 91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
3324 94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 3324 94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
3325 95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 3325 95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
3326 96.05724 5644.0 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" 3326 96.05724 5644.0 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
3327 103.05439 9409.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 3327 103.05439 9409.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
3328 105.04505 12948.0 3328 105.04505 12948.0
3329 105.0702 18947.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 3329 105.0702 18947.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3330 107.04936 14407.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" 3330 107.04936 14407.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
3331 108.05726 28276.0 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" 3331 108.05726 28276.0 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
3332 109.0651 27746.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" 3332 109.0651 27746.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True"
3333 115.05464 7748.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 3333 115.05464 7748.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
3334 118.04178 6690.0 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" 3334 118.04178 6690.0 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
3335 119.04944 11358.0 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" 3335 119.04944 11358.0 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
3336 119.0857 16350.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 3336 119.0857 16350.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
3337 121.06523 31422.0 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" 3337 121.06523 31422.0 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
3338 122.03665 11422.0 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" 3338 122.03665 11422.0 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
3339 123.04434 5563.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" 3339 123.04434 5563.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
3340 124.05232 66924.0 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" 3340 124.05232 66924.0 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
3341 125.05998 10770.0 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" 3341 125.05998 10770.0 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
3342 128.06239 12472.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 3342 128.06239 12472.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
3343 129.07021 21798.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 3343 129.07021 21798.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
3344 131.04935 9618.0 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" 3344 131.04935 9618.0 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
3345 132.05725 6374.0 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" 3345 132.05725 6374.0 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
3346 133.02864 9569.0 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" 3346 133.02864 9569.0 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True"
3347 133.06488 59218.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 3347 133.06488 59218.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
3348 135.04427 48791.0 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" 3348 135.04427 48791.0 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True"
3349 135.08092 12734.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 3349 135.08092 12734.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
3350 136.05228 31669.0 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" 3350 136.05228 31669.0 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False"
3351 137.05997 22461.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" 3351 137.05997 22461.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
3352 139.07579 190263.0 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" 3352 139.07579 190263.0 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True"
3353 141.07028 6275.0 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" 3353 141.07028 6275.0 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True"
3354 142.07797 14608.0 3354 142.07797 14608.0
3355 143.08594 13615.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" 3355 143.08594 13615.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True"
3356 144.05733 5067.0 3356 144.05733 5067.0
3357 145.0649 8486.0 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" 3357 145.0649 8486.0 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
3358 147.04451 61525.0 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" 3358 147.04451 61525.0 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
3359 147.08089 94625.0 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" 3359 147.08089 94625.0 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
3360 148.0522 39063.0 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" 3360 148.0522 39063.0 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
3361 149.02341 19610.0 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" 3361 149.02341 19610.0 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True"
3362 149.06003 21143.0 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" 3362 149.06003 21143.0 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
3363 150.06783 16274.0 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" 3363 150.06783 16274.0 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
3364 151.03905 10391.0 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" 3364 151.03905 10391.0 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True"
3365 151.07541 203001.0 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" 3365 151.07541 203001.0 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
3366 152.04688 7942.0 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" 3366 152.04688 7942.0 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False"
3367 152.06248 13044.0 3367 152.06248 13044.0
3368 153.05467 9160.0 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" 3368 153.05467 9160.0 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True"
3369 155.0705 50109.0 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" 3369 155.0705 50109.0 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True"
3370 155.08604 5247.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" 3370 155.08604 5247.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
3371 157.06509 11481.0 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" 3371 157.06509 11481.0 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True"
3372 157.10156 7250.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" 3372 157.10156 7250.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
3373 159.0446 58047.0 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" 3373 159.0446 58047.0 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True"
3374 160.05222 12860.0 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" 3374 160.05222 12860.0 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False"
3375 161.02338 80194.0 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" 3375 161.02338 80194.0 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
3376 161.0601 108267.0 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" 3376 161.0601 108267.0 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True"
3377 161.09631 10911.0 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" 3377 161.09631 10911.0 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True"
3378 162.0676 99660.0 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" 3378 162.0676 99660.0 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False"
3379 163.03929 24087.0 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" 3379 163.03929 24087.0 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
3380 163.07561 12092.0 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" 3380 163.07561 12092.0 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True"
3381 164.04738 8000.0 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" 3381 164.04738 8000.0 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False"
3382 165.05518 11042.0 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" 3382 165.05518 11042.0 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True"
3383 165.06599 31937.0 3383 165.06599 31937.0
3384 165.09103 67666.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" 3384 165.09103 67666.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True"
3385 167.03391 16070.0 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" 3385 167.03391 16070.0 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
3386 167.07042 68033.0 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" 3386 167.07042 68033.0 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True"
3387 167.08607 14650.0 3387 167.08607 14650.0
3388 169.06497 20549.0 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" 3388 169.06497 20549.0 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True"
3389 170.07298 47466.0 3389 170.07298 47466.0
3390 171.0444 8000.0 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" 3390 171.0444 8000.0 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True"
3391 171.08104 35499.0 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" 3391 171.08104 35499.0 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True"
3392 173.06004 17137.0 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" 3392 173.06004 17137.0 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True"
3393 174.06767 6932.0 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" 3393 174.06767 6932.0 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False"
3394 175.03938 17059.0 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" 3394 175.03938 17059.0 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
3395 175.07544 21766.0 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" 3395 175.07544 21766.0 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True"
3396 176.04684 21189.0 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" 3396 176.04684 21189.0 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
3397 177.05479 232262.0 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" 3397 177.05479 232262.0 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
3398 178.05867 5911.0 3398 178.05867 5911.0
3399 178.0625 25475.0 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" 3399 178.0625 25475.0 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False"
3400 179.07047 162479.0 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" 3400 179.07047 162479.0 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True"
3401 181.04948 12121.0 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" 3401 181.04948 12121.0 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
3402 183.08076 4979.0 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" 3402 183.08076 4979.0 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
3403 185.05991 48654.0 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" 3403 185.05991 48654.0 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True"
3404 185.09641 26209.0 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" 3404 185.09641 26209.0 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
3405 187.03905 10827.0 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" 3405 187.03905 10827.0 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
3406 188.04747 5292.0 3406 188.04747 5292.0
3407 189.05499 13091.0 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" 3407 189.05499 13091.0 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
3408 189.09126 53174.0 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" 3408 189.09126 53174.0 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True"
3409 191.07039 460509.0 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" 3409 191.07039 460509.0 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True"
3410 192.07661 134602.0 3410 192.07661 134602.0
3411 192.07805 420800.0 3411 192.07805 420800.0
3412 193.04977 5384.0 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" 3412 193.04977 5384.0 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True"
3413 193.0865 52606.0 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" 3413 193.0865 52606.0 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True"
3414 195.08057 343831.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" 3414 195.08057 343831.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
3415 197.05963 10859.0 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" 3415 197.05963 10859.0 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True"
3416 198.06796 244073.0 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" 3416 198.06796 244073.0 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False"
3417 199.07576 11375.0 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" 3417 199.07576 11375.0 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True"
3418 201.09085 5454.0 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" 3418 201.09085 5454.0 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True"
3419 203.07065 271508.0 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" 3419 203.07065 271508.0 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True"
3420 205.0499 11121.0 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" 3420 205.0499 11121.0 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True"
3421 211.07547 11767.0 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" 3421 211.07547 11767.0 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True"
3422 213.05545 8031.0 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" 3422 213.05545 8031.0 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True"
3423 213.09134 496635.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" 3423 213.09134 496635.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True"
3424 219.06538 18652.0 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" 3424 219.06538 18652.0 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True"
3425 220.07301 15899.0 3425 220.07301 15899.0
3426 223.07542 20667.0 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" 3426 223.07542 20667.0 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True"
3427 226.06303 9493.0 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" 3427 226.06303 9493.0 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False"
3428 229.08595 8069.0 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" 3428 229.08595 8069.0 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True"
3429 241.08595 34858.0 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" 3429 241.08595 34858.0 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True"
3430 309.07611 9652.0 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" 3430 309.07611 9652.0 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True"
3431 319.09708 7916.0 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" 3431 319.09708 7916.0 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
3432 321.11215 19786.0 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" 3432 321.11215 19786.0 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
3433 331.09756 10399.0 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" 3433 331.09756 10399.0 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True"
3434 333.11328 6140.0 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" 3434 333.11328 6140.0 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True"
3435 334.08463 6723.0 3435 334.08463 6723.0
3436 335.12769 6532.0 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" 3436 335.12769 6532.0 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True"
3437 337.1073 11225.0 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" 3437 337.1073 11225.0 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True"
3438 347.091 7782.0 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" 3438 347.091 7782.0 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True"
3439 349.10764 9303.0 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" 3439 349.10764 9303.0 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True"
3440 377.13797 5836.0 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" 3440 377.13797 5836.0 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"
3441 3441
3442 COMPOUND_NAME: Secbumeton_1
3442 SCANNUMBER: 2214 3443 SCANNUMBER: 2214
3443 IONMODE: positive 3444 IONMODE: positive
3444 SPECTRUMTYPE: Centroid 3445 SPECTRUMTYPE: Centroid
3445 FORMULA: C10H19N5O 3446 FORMULA: C10H19N5O
3446 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N 3447 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3447 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 3448 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3448 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3449 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3449 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3450 IONIZATION: ESI+ 3451 IONIZATION: ESI+
3451 LICENSE: CC BY-NC 3452 LICENSE: CC BY-NC
3452 COMPOUND_NAME: Secbumeton_1
3453 RETENTION_TIME: 3.185351 3453 RETENTION_TIME: 3.185351
3454 PRECURSOR_MZ: 226.1667 3454 PRECURSOR_MZ: 226.1667
3455 ADDUCT: [M+H]+ 3455 ADDUCT: [M+H]+
3456 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3456 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3457 NUM PEAKS: 16 3457 NUM PEAKS: 16
3458 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3458 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3459 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 3459 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
3460 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3460 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3461 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" 3461 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
3462 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 3462 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3463 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 3463 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3464 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 3464 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3465 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 3465 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3466 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 3466 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3467 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" 3467 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
3468 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 3468 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3469 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 3469 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
3470 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 3470 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
3471 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 3471 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3472 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 3472 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3473 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" 3473 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
3474 3474
3475 COMPOUND_NAME: Secbumeton_2
3475 SCANNUMBER: 2376 3476 SCANNUMBER: 2376
3476 IONMODE: positive 3477 IONMODE: positive
3477 SPECTRUMTYPE: Centroid 3478 SPECTRUMTYPE: Centroid
3478 FORMULA: C10H19N5O 3479 FORMULA: C10H19N5O
3479 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N 3480 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3480 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 3481 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3481 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3482 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3482 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3483 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3483 IONIZATION: ESI+ 3484 IONIZATION: ESI+
3484 LICENSE: CC BY-NC 3485 LICENSE: CC BY-NC
3485 COMPOUND_NAME: Secbumeton_2
3486 RETENTION_TIME: 3.288845 3486 RETENTION_TIME: 3.288845
3487 PRECURSOR_MZ: 226.1663 3487 PRECURSOR_MZ: 226.1663
3488 ADDUCT: [M+H]+ 3488 ADDUCT: [M+H]+
3489 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3489 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3490 NUM PEAKS: 22 3490 NUM PEAKS: 22
3491 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 3491 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
3492 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 3492 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
3493 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 3493 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
3494 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" 3494 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
3495 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 3495 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3496 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 3496 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
3497 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 3497 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
3498 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 3498 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
3499 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 3499 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3500 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" 3500 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
3501 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" 3501 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
3502 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" 3502 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
3503 127.09787 169642.0 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" 3503 127.09787 169642.0 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
3504 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 3504 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
3505 129.0112 167032.0 3505 129.0112 167032.0
3506 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 3506 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
3507 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 3507 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
3508 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" 3508 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
3509 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 3509 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
3510 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 3510 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
3511 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" 3511 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
3512 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" 3512 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
3513 3513
3514 COMPOUND_NAME: Spiroxamine_1
3514 SCANNUMBER: 3100 3515 SCANNUMBER: 3100
3515 IONMODE: positive 3516 IONMODE: positive
3516 SPECTRUMTYPE: Centroid 3517 SPECTRUMTYPE: Centroid
3517 FORMULA: C18H35NO2 3518 FORMULA: C18H35NO2
3518 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N 3519 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3519 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC 3520 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3520 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3521 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3521 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3522 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3522 IONIZATION: ESI+ 3523 IONIZATION: ESI+
3523 LICENSE: CC BY-NC 3524 LICENSE: CC BY-NC
3524 COMPOUND_NAME: Spiroxamine_1
3525 RETENTION_TIME: 4.508498 3525 RETENTION_TIME: 4.508498
3526 PRECURSOR_MZ: 298.2746 3526 PRECURSOR_MZ: 298.2746
3527 ADDUCT: [M+H]+ 3527 ADDUCT: [M+H]+
3528 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3528 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3529 NUM PEAKS: 4 3529 NUM PEAKS: 4
3530 100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" 3530 100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
3531 102.09142 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" 3531 102.09142 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
3532 126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" 3532 126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
3533 144.13857 3215019.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" 3533 144.13857 3215019.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
3534 3534
3535 COMPOUND_NAME: Acibenzolar-S-methyl
3535 SCANNUMBER: 6504 3536 SCANNUMBER: 6504
3536 IONMODE: positive 3537 IONMODE: positive
3537 SPECTRUMTYPE: Centroid 3538 SPECTRUMTYPE: Centroid
3538 FORMULA: C8H6N2OS2 3539 FORMULA: C8H6N2OS2
3539 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N 3540 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
3540 SMILES: CSC(=O)c1cccc2c1snn2 3541 SMILES: CSC(=O)c1cccc2c1snn2
3541 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3542 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3543 IONIZATION: ESI+ 3544 IONIZATION: ESI+
3544 LICENSE: CC BY-NC 3545 LICENSE: CC BY-NC
3545 COMPOUND_NAME: Acibenzolar-S-methyl
3546 RETENTION_TIME: 7.209623 3546 RETENTION_TIME: 7.209623
3547 PRECURSOR_MZ: 210.9997 3547 PRECURSOR_MZ: 210.9997
3548 ADDUCT: [M+H]+ 3548 ADDUCT: [M+H]+
3549 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3549 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3550 NUM PEAKS: 19 3550 NUM PEAKS: 19
3551 90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" 3551 90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
3552 91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3552 91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3553 95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 3553 95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
3554 96.00319 401311.0 3554 96.00319 401311.0
3555 104.02592 176500.0 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" 3555 104.02592 176500.0 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
3556 105.04505 89136.0 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" 3556 105.04505 89136.0 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
3557 106.99528 418903.0 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" 3557 106.99528 418903.0 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
3558 108.00302 780675.0 3558 108.00302 780675.0
3559 109.0107 470651.0 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 3559 109.0107 470651.0 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
3560 111.02646 108320.0 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" 3560 111.02646 108320.0 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
3561 121.01091 958564.0 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" 3561 121.01091 958564.0 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
3562 122.01855 285730.0 3562 122.01855 285730.0
3563 134.99037 663158.0 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" 3563 134.99037 663158.0 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True"
3564 135.99904 120240.0 3564 135.99904 120240.0
3565 136.00926 5947453.0 3565 136.00926 5947453.0
3566 139.97499 2000969.0 3566 139.97499 2000969.0
3567 152.98305 216362.0 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" 3567 152.98305 216362.0 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
3568 167.97003 464522.0 3568 167.97003 464522.0
3569 210.99977 327401.0 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" 3569 210.99977 327401.0 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"
3570 3570
3571 COMPOUND_NAME: Bupirimate
3571 SCANNUMBER: 3267 3572 SCANNUMBER: 3267
3572 IONMODE: positive 3573 IONMODE: positive
3573 SPECTRUMTYPE: Centroid 3574 SPECTRUMTYPE: Centroid
3574 FORMULA: C13H24N4O3S 3575 FORMULA: C13H24N4O3S
3575 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N 3576 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
3576 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C 3577 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
3577 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3578 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3578 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3579 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3579 IONIZATION: ESI+ 3580 IONIZATION: ESI+
3580 LICENSE: CC BY-NC 3581 LICENSE: CC BY-NC
3581 COMPOUND_NAME: Bupirimate
3582 RETENTION_TIME: 6.076324 3582 RETENTION_TIME: 6.076324
3583 PRECURSOR_MZ: 317.1649 3583 PRECURSOR_MZ: 317.1649
3584 ADDUCT: [M+H]+ 3584 ADDUCT: [M+H]+
3585 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3585 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3586 NUM PEAKS: 55 3586 NUM PEAKS: 55
3587 86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" 3587 86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
3588 93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 3588 93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
3589 95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" 3589 95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
3590 95.08585 244503.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" 3590 95.08585 244503.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
3591 96.04461 1438629.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 3591 96.04461 1438629.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
3592 96.08099 127976.0 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" 3592 96.08099 127976.0 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
3593 97.03999 368735.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" 3593 97.03999 368735.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
3594 98.06032 1406789.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" 3594 98.06032 1406789.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
3595 107.07314 137145.0 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" 3595 107.07314 137145.0 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
3596 108.01175 7604676.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" 3596 108.01175 7604676.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
3597 109.0761 227922.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" 3597 109.0761 227922.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
3598 110.06014 169356.0 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" 3598 110.06014 169356.0 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
3599 110.0716 162792.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 3599 110.0716 162792.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
3600 110.09671 354193.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" 3600 110.09671 354193.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
3601 120.081 147452.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" 3601 120.081 147452.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
3602 122.07138 411681.0 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" 3602 122.07138 411681.0 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
3603 122.09673 123475.0 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" 3603 122.09673 123475.0 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
3604 123.05569 195728.0 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" 3604 123.05569 195728.0 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
3605 123.09197 115035.0 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" 3605 123.09197 115035.0 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
3606 124.06344 181991.0 3606 124.06344 181991.0
3607 136.0872 149699.0 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" 3607 136.0872 149699.0 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
3608 137.05867 120788.0 3608 137.05867 120788.0
3609 137.09485 160672.0 3609 137.09485 160672.0
3610 138.06628 1098460.0 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" 3610 138.06628 1098460.0 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
3611 138.09154 233604.0 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" 3611 138.09154 233604.0 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True"
3612 138.10286 398553.0 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" 3612 138.10286 398553.0 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
3613 139.07446 1057776.0 3613 139.07446 1057776.0
3614 139.12334 148466.0 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" 3614 139.12334 148466.0 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
3615 140.10709 5071826.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" 3615 140.10709 5071826.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
3616 148.08701 244501.0 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" 3616 148.08701 244501.0 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
3617 150.10286 2737236.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" 3617 150.10286 2737236.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
3618 151.07442 131788.0 3618 151.07442 131788.0
3619 151.11079 210989.0 3619 151.11079 210989.0
3620 151.12326 149447.0 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" 3620 151.12326 149447.0 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True"
3621 152.08211 600122.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" 3621 152.08211 600122.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
3622 164.08234 442472.0 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" 3622 164.08234 442472.0 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True"
3623 165.08989 1444691.0 3623 165.08989 1444691.0
3624 165.10242 2298446.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" 3624 165.10242 2298446.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
3625 166.09755 10809536.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" 3625 166.09755 10809536.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
3626 167.10577 1006139.0 3626 167.10577 1006139.0
3627 179.12965 335810.0 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" 3627 179.12965 335810.0 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
3628 180.11362 538952.0 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" 3628 180.11362 538952.0 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True"
3629 180.14995 435438.0 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" 3629 180.14995 435438.0 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
3630 182.12912 1149384.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" 3630 182.12912 1149384.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
3631 191.11787 124435.0 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" 3631 191.11787 124435.0 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True"
3632 192.14951 246681.0 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" 3632 192.14951 246681.0 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
3633 193.13402 1395706.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" 3633 193.13402 1395706.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
3634 194.12903 1925937.0 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" 3634 194.12903 1925937.0 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
3635 208.14435 1874942.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" 3635 208.14435 1874942.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True"
3636 209.17653 127377.0 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" 3636 209.17653 127377.0 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
3637 210.15997 6891096.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" 3637 210.15997 6891096.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
3638 224.17574 413548.0 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" 3638 224.17574 413548.0 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
3639 237.20732 1204267.0 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" 3639 237.20732 1204267.0 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
3640 262.08615 349666.0 3640 262.08615 349666.0
3641 272.10626 143082.0 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" 3641 272.10626 143082.0 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"
3642 3642
3643 COMPOUND_NAME: Buprofezin
3643 SCANNUMBER: 5627 3644 SCANNUMBER: 5627
3644 IONMODE: positive 3645 IONMODE: positive
3645 SPECTRUMTYPE: Centroid 3646 SPECTRUMTYPE: Centroid
3646 FORMULA: C16H23N3OS 3647 FORMULA: C16H23N3OS
3647 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N 3648 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
3648 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C 3649 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
3649 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3650 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3650 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3651 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3651 IONIZATION: ESI+ 3652 IONIZATION: ESI+
3652 LICENSE: CC BY-NC 3653 LICENSE: CC BY-NC
3653 COMPOUND_NAME: Buprofezin
3654 RETENTION_TIME: 7.028851 3654 RETENTION_TIME: 7.028851
3655 PRECURSOR_MZ: 306.1638 3655 PRECURSOR_MZ: 306.1638
3656 ADDUCT: [M+H]+ 3656 ADDUCT: [M+H]+
3657 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3657 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3658 NUM PEAKS: 7 3658 NUM PEAKS: 7
3659 86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" 3659 86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
3660 95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 3660 95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
3661 102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" 3661 102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
3662 102.99629 1020337.0 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" 3662 102.99629 1020337.0 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
3663 106.06516 49438552.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" 3663 106.06516 49438552.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
3664 145.04333 786651.0 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" 3664 145.04333 786651.0 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True"
3665 208.05412 1036458.0 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" 3665 208.05412 1036458.0 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"
3666 3666
3667 COMPOUND_NAME: Carboxin
3667 SCANNUMBER: 2650 3668 SCANNUMBER: 2650
3668 IONMODE: positive 3669 IONMODE: positive
3669 SPECTRUMTYPE: Centroid 3670 SPECTRUMTYPE: Centroid
3670 FORMULA: C12H13NO2S 3671 FORMULA: C12H13NO2S
3671 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N 3672 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
3672 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 3673 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
3673 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3674 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3674 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3675 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3675 IONIZATION: ESI+ 3676 IONIZATION: ESI+
3676 LICENSE: CC BY-NC 3677 LICENSE: CC BY-NC
3677 COMPOUND_NAME: Carboxin
3678 RETENTION_TIME: 5.514598 3678 RETENTION_TIME: 5.514598
3679 PRECURSOR_MZ: 236.0745 3679 PRECURSOR_MZ: 236.0745
3680 ADDUCT: [M+H]+ 3680 ADDUCT: [M+H]+
3681 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3681 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3682 NUM PEAKS: 21 3682 NUM PEAKS: 21
3683 86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" 3683 86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
3684 89.00569 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" 3684 89.00569 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
3685 92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 3685 92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
3686 93.0575 2928372.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 3686 93.0575 2928372.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
3687 94.06519 52720.0 3687 94.06519 52720.0
3688 95.04928 67153.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" 3688 95.04928 67153.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
3689 99.02643 59993.0 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" 3689 99.02643 59993.0 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
3690 104.04956 151593.0 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" 3690 104.04956 151593.0 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
3691 105.04476 45581.0 3691 105.04476 45581.0
3692 115.02152 31967.0 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" 3692 115.02152 31967.0 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
3693 120.04463 57401.0 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 3693 120.04463 57401.0 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
3694 124.02155 960327.0 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" 3694 124.02155 960327.0 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
3695 128.04956 63924.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" 3695 128.04956 63924.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
3696 132.04463 580531.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" 3696 132.04463 580531.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
3697 138.03711 35055.0 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" 3697 138.03711 35055.0 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
3698 143.01614 2499380.0 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" 3698 143.01614 2499380.0 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
3699 146.06033 163428.0 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" 3699 146.06033 163428.0 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True"
3700 148.02174 69210.0 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" 3700 148.02174 69210.0 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
3701 162.03714 126130.0 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" 3701 162.03714 126130.0 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True"
3702 165.02444 140508.0 3702 165.02444 140508.0
3703 166.03207 97516.0 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" 3703 166.03207 97516.0 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"
3704 3704
3705 COMPOUND_NAME: Clethodim_1
3705 SCANNUMBER: 4128 3706 SCANNUMBER: 4128
3706 IONMODE: positive 3707 IONMODE: positive
3707 SPECTRUMTYPE: Centroid 3708 SPECTRUMTYPE: Centroid
3708 FORMULA: C17H26NO3ClS 3709 FORMULA: C17H26NO3ClS
3709 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N 3710 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
3710 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C 3711 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
3711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3712 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3713 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3713 IONIZATION: ESI+ 3714 IONIZATION: ESI+
3714 LICENSE: CC BY-NC 3715 LICENSE: CC BY-NC
3715 COMPOUND_NAME: Clethodim_1
3716 RETENTION_TIME: 6.687163 3716 RETENTION_TIME: 6.687163
3717 PRECURSOR_MZ: 360.1401 3717 PRECURSOR_MZ: 360.1401
3718 ADDUCT: [M+H]+ 3718 ADDUCT: [M+H]+
3719 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3720 NUM PEAKS: 93 3720 NUM PEAKS: 93
3721 89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" 3721 89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
3722 91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3722 91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3723 92.04956 6055.0 3723 92.04956 6055.0
3724 93.0575 11783.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" 3724 93.0575 11783.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
3725 93.07003 33788.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 3725 93.07003 33788.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
3726 94.06519 21009.0 3726 94.06519 21009.0
3727 95.04928 65958.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" 3727 95.04928 65958.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
3728 95.0856 11343.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 3728 95.0856 11343.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
3729 96.04461 77264.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" 3729 96.04461 77264.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
3730 98.06032 83926.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" 3730 98.06032 83926.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
3731 103.05439 27407.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 3731 103.05439 27407.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
3732 105.04505 6981.0 3732 105.04505 6981.0
3733 105.07019 30263.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 3733 105.07019 30263.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3734 106.06516 86354.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 3734 106.06516 86354.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
3735 107.04936 34964.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 3735 107.04936 34964.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
3736 107.08563 8621.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 3736 107.08563 8621.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
3737 108.0446 28107.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" 3737 108.0446 28107.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
3738 108.08108 167346.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 3738 108.08108 167346.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
3739 109.0651 32723.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" 3739 109.0651 32723.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
3740 110.06014 31720.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" 3740 110.06014 31720.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
3741 110.09671 12453.0 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" 3741 110.09671 12453.0 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
3742 111.04435 12775.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" 3742 111.04435 12775.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
3743 111.06791 6651.0 3743 111.06791 6651.0
3744 114.05498 7671.0 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" 3744 114.05498 7671.0 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
3745 114.0916 11353.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" 3745 114.0916 11353.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
3746 115.0543 6778.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 3746 115.0543 6778.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
3747 117.05739 8001.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 3747 117.05739 8001.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
3748 117.06997 20495.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 3748 117.06997 20495.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
3749 118.06519 20951.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 3749 118.06519 20951.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
3750 119.04944 18911.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 3750 119.04944 18911.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
3751 119.06059 9053.0 3751 119.06059 9053.0
3752 119.0857 23128.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 3752 119.0857 23128.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
3753 120.04463 7579.0 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" 3753 120.04463 7579.0 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
3754 120.081 8457.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 3754 120.081 8457.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
3755 121.06487 56724.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 3755 121.06487 56724.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
3756 122.06016 65198.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" 3756 122.06016 65198.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
3757 122.09673 13384.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" 3757 122.09673 13384.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
3758 123.04433 7289.0 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" 3758 123.04433 7289.0 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True"
3759 124.03934 5264.0 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" 3759 124.03934 5264.0 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
3760 124.07605 20748.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" 3760 124.07605 20748.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
3761 127.02138 23658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" 3761 127.02138 23658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
3762 128.06201 5671.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 3762 128.06201 5671.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
3763 129.07021 5839.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 3763 129.07021 5839.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
3764 131.0731 6698.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" 3764 131.0731 6698.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
3765 131.08559 5362.0 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 3765 131.08559 5362.0 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
3766 132.08089 18560.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 3766 132.08089 18560.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
3767 133.06488 10377.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 3767 133.06488 10377.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
3768 133.10155 8105.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 3768 133.10155 8105.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
3769 134.06033 147188.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" 3769 134.06033 147188.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
3770 134.09659 13221.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 3770 134.09659 13221.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
3771 135.08049 8346.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 3771 135.08049 8346.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
3772 136.03949 70010.0 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" 3772 136.03949 70010.0 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True"
3773 136.07568 371565.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" 3773 136.07568 371565.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
3774 136.11234 9112.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" 3774 136.11234 9112.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
3775 137.05997 23108.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" 3775 137.05997 23108.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
3776 138.05496 9422.0 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" 3776 138.05496 9422.0 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
3777 138.09154 20890.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" 3777 138.09154 20890.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
3778 144.08099 5145.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 3778 144.08099 5145.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
3779 145.0649 6292.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 3779 145.0649 6292.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
3780 146.06033 26112.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 3780 146.06033 26112.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
3781 146.09634 7672.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" 3781 146.09634 7672.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
3782 147.04402 77322.0 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" 3782 147.04402 77322.0 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
3783 147.08089 12959.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 3783 147.08089 12959.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
3784 148.0759 20412.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" 3784 148.0759 20412.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
3785 149.04733 5916.0 3785 149.04733 5916.0
3786 149.06003 102646.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" 3786 149.06003 102646.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
3787 150.05499 6525.0 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" 3787 150.05499 6525.0 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True"
3788 150.09151 15556.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" 3788 150.09151 15556.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
3789 150.12804 6161.0 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" 3789 150.12804 6161.0 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
3790 152.07053 18217.0 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" 3790 152.07053 18217.0 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
3791 158.04488 6800.0 3791 158.04488 6800.0
3792 160.07613 16467.0 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" 3792 160.07613 16467.0 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
3793 160.11201 5212.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" 3793 160.11201 5212.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
3794 161.0601 8950.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" 3794 161.0601 8950.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
3795 161.09631 9597.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" 3795 161.09631 9597.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
3796 162.0554 6952.0 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" 3796 162.0554 6952.0 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
3797 162.0914 19731.0 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" 3797 162.0914 19731.0 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
3798 163.06274 15231.0 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" 3798 163.06274 15231.0 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
3799 164.07106 350022.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" 3799 164.07106 350022.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
3800 164.10716 16374.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" 3800 164.10716 16374.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
3801 166.08664 512799.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" 3801 166.08664 512799.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
3802 166.12283 13211.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" 3802 166.12283 13211.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
3803 167.09418 26398.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" 3803 167.09418 26398.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
3804 173.50754 5344.0 3804 173.50754 5344.0
3805 178.08673 16500.0 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" 3805 178.08673 16500.0 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True"
3806 178.12309 12987.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" 3806 178.12309 12987.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
3807 180.08443 5978.0 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" 3807 180.08443 5978.0 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
3808 180.10194 6844.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" 3808 180.10194 6844.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
3809 190.1227 6425.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" 3809 190.1227 6425.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
3810 192.10233 16067.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" 3810 192.10233 16067.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
3811 206.11787 6696.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" 3811 206.11787 6696.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
3812 212.11047 16431.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" 3812 212.11047 16431.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
3813 240.10542 8682.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" 3813 240.10542 8682.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
3814 3814
3815 COMPOUND_NAME: Clethodim_2
3815 SCANNUMBER: 7016 3816 SCANNUMBER: 7016
3816 IONMODE: positive 3817 IONMODE: positive
3817 SPECTRUMTYPE: Centroid 3818 SPECTRUMTYPE: Centroid
3818 FORMULA: C17H26NO3ClS 3819 FORMULA: C17H26NO3ClS
3819 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N 3820 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
3820 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C 3821 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
3821 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3822 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3823 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3823 IONIZATION: ESI+ 3824 IONIZATION: ESI+
3824 LICENSE: CC BY-NC 3825 LICENSE: CC BY-NC
3825 COMPOUND_NAME: Clethodim_2
3826 RETENTION_TIME: 7.277172 3826 RETENTION_TIME: 7.277172
3827 PRECURSOR_MZ: 360.1401 3827 PRECURSOR_MZ: 360.1401
3828 ADDUCT: [M+H]+ 3828 ADDUCT: [M+H]+
3829 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3829 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3830 NUM PEAKS: 68 3830 NUM PEAKS: 68
3831 89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" 3831 89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
3832 91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 3832 91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
3833 93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" 3833 93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
3834 93.07027 136004.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 3834 93.07027 136004.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
3835 94.06543 101832.0 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" 3835 94.06543 101832.0 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
3836 95.04953 227900.0 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" 3836 95.04953 227900.0 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
3837 95.08585 40869.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 3837 95.08585 40869.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
3838 96.04461 221541.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" 3838 96.04461 221541.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
3839 98.06032 529705.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" 3839 98.06032 529705.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
3840 103.05467 131256.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 3840 103.05467 131256.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
3841 105.07019 127685.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 3841 105.07019 127685.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
3842 106.06545 53082.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 3842 106.06545 53082.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
3843 107.04936 136788.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 3843 107.04936 136788.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
3844 107.08593 34588.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 3844 107.08593 34588.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
3845 108.0446 65341.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" 3845 108.0446 65341.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
3846 108.08108 867554.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 3846 108.08108 867554.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
3847 109.0651 107578.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" 3847 109.0651 107578.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
3848 110.06044 125419.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" 3848 110.06044 125419.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
3849 111.04435 54097.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" 3849 111.04435 54097.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
3850 111.06822 33474.0 3850 111.06822 33474.0
3851 114.0916 70953.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" 3851 114.0916 70953.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
3852 117.07031 92684.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 3852 117.07031 92684.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
3853 118.06553 57896.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 3853 118.06553 57896.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
3854 119.04944 77592.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 3854 119.04944 77592.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
3855 119.0857 101869.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 3855 119.0857 101869.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
3856 120.081 44118.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 3856 120.081 44118.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
3857 121.06523 314215.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 3857 121.06523 314215.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
3858 122.06016 283363.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" 3858 122.06016 283363.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
3859 122.09673 58647.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" 3859 122.09673 58647.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
3860 124.07605 110151.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" 3860 124.07605 110151.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
3861 127.02138 108658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" 3861 127.02138 108658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
3862 133.10155 43604.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 3862 133.10155 43604.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
3863 134.06033 82368.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" 3863 134.06033 82368.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
3864 134.09659 80374.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 3864 134.09659 80374.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
3865 135.08092 42793.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 3865 135.08092 42793.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
3866 136.07613 1946515.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" 3866 136.07613 1946515.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
3867 136.11234 44348.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" 3867 136.11234 44348.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
3868 137.05997 112159.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" 3868 137.05997 112159.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
3869 138.05539 37327.0 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" 3869 138.05539 37327.0 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
3870 138.09154 107538.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" 3870 138.09154 107538.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
3871 146.06033 140672.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 3871 146.06033 140672.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
3872 146.09682 35123.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" 3872 146.09682 35123.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
3873 147.04449 448482.0 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" 3873 147.04449 448482.0 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
3874 147.06795 32058.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" 3874 147.06795 32058.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
3875 147.08089 54066.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 3875 147.08089 54066.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
3876 148.0759 90038.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" 3876 148.0759 90038.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
3877 149.06003 660024.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" 3877 149.06003 660024.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
3878 150.09151 33706.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" 3878 150.09151 33706.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
3879 152.07103 119001.0 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" 3879 152.07103 119001.0 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
3880 161.0601 46725.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" 3880 161.0601 46725.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
3881 161.09631 40686.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" 3881 161.09631 40686.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
3882 162.09196 88271.0 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" 3882 162.09196 88271.0 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
3883 163.06331 31458.0 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" 3883 163.06331 31458.0 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
3884 164.07106 2144695.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" 3884 164.07106 2144695.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
3885 164.10716 97593.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" 3885 164.10716 97593.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
3886 166.08664 3133889.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" 3886 166.08664 3133889.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
3887 166.12283 98337.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" 3887 166.12283 98337.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
3888 167.09418 133413.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" 3888 167.09418 133413.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
3889 177.07883 31343.0 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" 3889 177.07883 31343.0 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False"
3890 178.12309 80524.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" 3890 178.12309 80524.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
3891 179.09425 38320.0 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" 3891 179.09425 38320.0 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False"
3892 180.10194 39682.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" 3892 180.10194 39682.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
3893 190.1227 42958.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" 3893 190.1227 42958.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
3894 192.10233 115116.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" 3894 192.10233 115116.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
3895 206.11787 45529.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" 3895 206.11787 45529.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
3896 208.13387 37258.0 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" 3896 208.13387 37258.0 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True"
3897 212.11047 103531.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" 3897 212.11047 103531.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
3898 240.10542 87328.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" 3898 240.10542 87328.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
3899 3899
3900 COMPOUND_NAME: Clothianidin
3900 SCANNUMBER: 1358 3901 SCANNUMBER: 1358
3901 IONMODE: positive 3902 IONMODE: positive
3902 SPECTRUMTYPE: Centroid 3903 SPECTRUMTYPE: Centroid
3903 FORMULA: C6H8N5O2ClS 3904 FORMULA: C6H8N5O2ClS
3904 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N 3905 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
3905 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl 3906 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
3906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3907 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3908 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3908 IONIZATION: ESI+ 3909 IONIZATION: ESI+
3909 LICENSE: CC BY-NC 3910 LICENSE: CC BY-NC
3910 COMPOUND_NAME: Clothianidin
3911 RETENTION_TIME: 2.767634 3911 RETENTION_TIME: 2.767634
3912 PRECURSOR_MZ: 250.0162 3912 PRECURSOR_MZ: 250.0162
3913 ADDUCT: [M+H]+ 3913 ADDUCT: [M+H]+
3914 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3915 NUM PEAKS: 12 3915 NUM PEAKS: 12
3916 113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" 3916 113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
3917 131.96729 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" 3917 131.96729 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
3918 146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" 3918 146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
3919 168.04659 701063.0 3919 168.04659 701063.0
3920 169.05435 2394222.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" 3920 169.05435 2394222.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True"
3921 172.98125 33776.0 3921 172.98125 33776.0
3922 174.9729 46060.0 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" 3922 174.9729 46060.0 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
3923 203.01552 30320.0 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" 3923 203.01552 30320.0 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True"
3924 204.02304 121736.0 3924 204.02304 121736.0
3925 206.01546 199604.0 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" 3925 206.01546 199604.0 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
3926 220.01871 34828.0 3926 220.01871 34828.0
3927 250.01668 782407.0 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" 3927 250.01668 782407.0 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"
3928 3928
3929 COMPOUND_NAME: Cyazofamid
3929 SCANNUMBER: 4651 3930 SCANNUMBER: 4651
3930 IONMODE: positive 3931 IONMODE: positive
3931 SPECTRUMTYPE: Centroid 3932 SPECTRUMTYPE: Centroid
3932 FORMULA: C13H13N4O2ClS 3933 FORMULA: C13H13N4O2ClS
3933 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N 3934 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
3934 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl 3935 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
3935 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3936 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3936 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3937 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3937 IONIZATION: ESI+ 3938 IONIZATION: ESI+
3938 LICENSE: CC BY-NC 3939 LICENSE: CC BY-NC
3939 COMPOUND_NAME: Cyazofamid
3940 RETENTION_TIME: 6.824718 3940 RETENTION_TIME: 6.824718
3941 PRECURSOR_MZ: 325.0526 3941 PRECURSOR_MZ: 325.0526
3942 ADDUCT: [M+H]+ 3942 ADDUCT: [M+H]+
3943 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3943 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3944 NUM PEAKS: 14 3944 NUM PEAKS: 14
3945 108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" 3945 108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
3946 216.03249 215458.0 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" 3946 216.03249 215458.0 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True"
3947 217.0407 634975.0 3947 217.0407 634975.0
3948 218.0482 106134.0 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" 3948 218.0482 106134.0 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True"
3949 225.11369 156877.0 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" 3949 225.11369 156877.0 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
3950 226.12143 91884.0 3950 226.12143 91884.0
3951 233.06017 429313.0 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" 3951 233.06017 429313.0 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
3952 251.07034 448093.0 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" 3952 251.07034 448093.0 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
3953 251.10664 310661.0 3953 251.10664 310661.0
3954 261.09036 1553497.0 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" 3954 261.09036 1553497.0 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
3955 279.10236 522333.0 3955 279.10236 522333.0
3956 325.052 1817226.0 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" 3956 325.052 1817226.0 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
3957 325.14325 121241.0 3957 325.14325 121241.0
3958 325.23611 85648.0 3958 325.23611 85648.0
3959 3959
3960 COMPOUND_NAME: Ethiprole
3960 SCANNUMBER: 2873 3961 SCANNUMBER: 2873
3961 IONMODE: positive 3962 IONMODE: positive
3962 SPECTRUMTYPE: Centroid 3963 SPECTRUMTYPE: Centroid
3963 FORMULA: C13H9N4OCl2F3S 3964 FORMULA: C13H9N4OCl2F3S
3964 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N 3965 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
3965 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F 3966 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
3966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3967 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3968 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3968 IONIZATION: ESI+ 3969 IONIZATION: ESI+
3969 LICENSE: CC BY-NC 3970 LICENSE: CC BY-NC
3970 COMPOUND_NAME: Ethiprole
3971 RETENTION_TIME: 5.828761 3971 RETENTION_TIME: 5.828761
3972 PRECURSOR_MZ: 396.991 3972 PRECURSOR_MZ: 396.991
3973 ADDUCT: [M+H]+ 3973 ADDUCT: [M+H]+
3974 INSTRUMENT_TYPE: LC-ESI-Orbitrap 3974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3975 NUM PEAKS: 11 3975 NUM PEAKS: 11
3976 212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" 3976 212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
3977 227.9595 466048.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" 3977 227.9595 466048.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
3978 240.95441 720208.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" 3978 240.95441 720208.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
3979 254.9706 13822754.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" 3979 254.9706 13822754.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
3980 263.97287 158454.0 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" 3980 263.97287 158454.0 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
3981 271.93167 238242.0 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" 3981 271.93167 238242.0 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
3982 288.95517 162603.0 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" 3982 288.95517 162603.0 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True"
3983 288.96835 478467.0 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" 3983 288.96835 478467.0 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
3984 315.97946 548987.0 3984 315.97946 548987.0
3985 323.93817 233169.0 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" 3985 323.93817 233169.0 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
3986 350.94952 1933706.0 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" 3986 350.94952 1933706.0 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
3987 3987
3988 COMPOUND_NAME: Ethofumesate
3988 SCANNUMBER: 3176 3989 SCANNUMBER: 3176
3989 IONMODE: positive 3990 IONMODE: positive
3990 SPECTRUMTYPE: Centroid 3991 SPECTRUMTYPE: Centroid
3991 FORMULA: C13H18O5S 3992 FORMULA: C13H18O5S
3992 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N 3993 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
3993 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C 3994 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
3994 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3995 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3995 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 3996 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3996 IONIZATION: ESI+ 3997 IONIZATION: ESI+
3997 LICENSE: CC BY-NC 3998 LICENSE: CC BY-NC
3998 COMPOUND_NAME: Ethofumesate
3999 RETENTION_TIME: 6.01901 3999 RETENTION_TIME: 6.01901
4000 PRECURSOR_MZ: 287.0957 4000 PRECURSOR_MZ: 287.0957
4001 ADDUCT: [M+H]+ 4001 ADDUCT: [M+H]+
4002 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4002 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4003 NUM PEAKS: 10 4003 NUM PEAKS: 10
4004 121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 4004 121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
4005 149.09618 158152.0 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" 4005 149.09618 158152.0 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True"
4006 161.0601 278315.0 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" 4006 161.0601 278315.0 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
4007 162.0676 51729.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" 4007 162.0676 51729.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False"
4008 163.07561 321436.0 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" 4008 163.07561 321436.0 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
4009 179.07047 102226.0 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" 4009 179.07047 102226.0 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
4010 241.05281 803837.0 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" 4010 241.05281 803837.0 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
4011 259.06424 3450423.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" 4011 259.06424 3450423.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True"
4012 277.07498 105295.0 4012 277.07498 105295.0
4013 287.09497 1000737.0 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" 4013 287.09497 1000737.0 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"
4014 4014
4015 COMPOUND_NAME: Fenamidone
4015 SCANNUMBER: 4022 4016 SCANNUMBER: 4022
4016 IONMODE: positive 4017 IONMODE: positive
4017 SPECTRUMTYPE: Centroid 4018 SPECTRUMTYPE: Centroid
4018 FORMULA: C17H17N3OS 4019 FORMULA: C17H17N3OS
4019 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N 4020 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
4020 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 4021 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
4021 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4022 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4022 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4023 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4023 IONIZATION: ESI+ 4024 IONIZATION: ESI+
4024 LICENSE: CC BY-NC 4025 LICENSE: CC BY-NC
4025 COMPOUND_NAME: Fenamidone
4026 RETENTION_TIME: 6.626915 4026 RETENTION_TIME: 6.626915
4027 PRECURSOR_MZ: 312.1172 4027 PRECURSOR_MZ: 312.1172
4028 ADDUCT: [M+H]+ 4028 ADDUCT: [M+H]+
4029 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4029 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4030 NUM PEAKS: 23 4030 NUM PEAKS: 23
4031 92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 4031 92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
4032 103.05439 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 4032 103.05439 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
4033 104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" 4033 104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
4034 118.05279 339058.0 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" 4034 118.05279 339058.0 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
4035 120.081 4707760.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" 4035 120.081 4707760.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True"
4036 124.07605 564026.0 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" 4036 124.07605 564026.0 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
4037 133.06364 333596.0 4037 133.06364 333596.0
4038 133.07642 2035568.0 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" 4038 133.07642 2035568.0 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
4039 134.07159 10042268.0 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" 4039 134.07159 10042268.0 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
4040 150.02492 4123380.0 4040 150.02492 4123380.0
4041 158.07153 1565433.0 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" 4041 158.07153 1565433.0 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
4042 161.07108 557286.0 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" 4042 161.07108 557286.0 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True"
4043 165.04834 2679578.0 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" 4043 165.04834 2679578.0 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True"
4044 170.09679 350930.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" 4044 170.09679 350930.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
4045 194.09637 1767185.0 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" 4045 194.09637 1767185.0 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
4046 195.09152 465030.0 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" 4046 195.09152 465030.0 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
4047 206.08372 504328.0 4047 206.08372 504328.0
4048 207.06779 429040.0 4048 207.06779 429040.0
4049 211.12321 535099.0 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" 4049 211.12321 535099.0 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
4050 219.09235 850480.0 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" 4050 219.09235 850480.0 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
4051 221.0947 1138537.0 4051 221.0947 1138537.0
4052 236.11884 5452674.0 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" 4052 236.11884 5452674.0 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True"
4053 237.04855 688489.0 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" 4053 237.04855 688489.0 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
4054 4054
4055 COMPOUND_NAME: Fipronil
4055 SCANNUMBER: 3428 4056 SCANNUMBER: 3428
4056 IONMODE: positive 4057 IONMODE: positive
4057 SPECTRUMTYPE: Centroid 4058 SPECTRUMTYPE: Centroid
4058 FORMULA: C12H4N4OCl2F6S 4059 FORMULA: C12H4N4OCl2F6S
4059 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N 4060 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
4060 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F 4061 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4062 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4063 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4063 IONIZATION: ESI+ 4064 IONIZATION: ESI+
4064 LICENSE: CC BY-NC 4065 LICENSE: CC BY-NC
4065 COMPOUND_NAME: Fipronil
4066 RETENTION_TIME: 6.367518 4066 RETENTION_TIME: 6.367518
4067 PRECURSOR_MZ: 436.9474 4067 PRECURSOR_MZ: 436.9474
4068 ADDUCT: [M+H]+ 4068 ADDUCT: [M+H]+
4069 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4070 NUM PEAKS: 44 4070 NUM PEAKS: 44
4071 85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" 4071 85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
4072 113.00444 3712.0 4072 113.00444 3712.0
4073 113.98832 5133.0 4073 113.98832 5133.0
4074 139.99144 7362.0 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" 4074 139.99144 7362.0 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
4075 212.94781 4882.0 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" 4075 212.94781 4882.0 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
4076 221.00912 225249.0 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" 4076 221.00912 225249.0 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True"
4077 227.95949 26131.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" 4077 227.95949 26131.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
4078 228.96689 57334.0 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" 4078 228.96689 57334.0 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False"
4079 229.97443 5477.0 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" 4079 229.97443 5477.0 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True"
4080 238.95135 20431.0 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" 4080 238.95135 20431.0 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False"
4081 239.95872 31698.0 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" 4081 239.95872 31698.0 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True"
4082 240.95441 5173.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" 4082 240.95441 5173.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
4083 246.00426 38514.0 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" 4083 246.00426 38514.0 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True"
4084 246.98785 4361.0 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" 4084 246.98785 4361.0 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
4085 249.00337 20177.0 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" 4085 249.00337 20177.0 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
4086 252.98164 49955.0 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" 4086 252.98164 49955.0 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
4087 253.96179 34002.0 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" 4087 253.96179 34002.0 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False"
4088 254.96948 369569.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" 4088 254.96948 369569.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
4089 255.97771 5120.0 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" 4089 255.97771 5120.0 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False"
4090 256.92007 8581.0 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" 4090 256.92007 8581.0 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
4091 257.96988 6310.0 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" 4091 257.96988 6310.0 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
4092 258.00436 15884.0 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" 4092 258.00436 15884.0 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True"
4093 262.96518 141114.0 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" 4093 262.96518 141114.0 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
4094 263.94986 4319.0 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" 4094 263.94986 4319.0 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
4095 264.95398 10810.0 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" 4095 264.95398 10810.0 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True"
4096 265.00839 13074.0 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" 4096 265.00839 13074.0 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
4097 266.97012 5374.0 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" 4097 266.97012 5374.0 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True"
4098 270.00439 13928.0 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" 4098 270.00439 13928.0 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True"
4099 270.92358 71148.0 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" 4099 270.92358 71148.0 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
4100 277.9621 52537.0 4100 277.9621 52537.0
4101 280.97632 110429.0 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" 4101 280.97632 110429.0 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
4102 281.98138 13157.0 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" 4102 281.98138 13157.0 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True"
4103 284.00772 9139.0 4103 284.00772 9139.0
4104 285.01489 32296.0 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" 4104 285.01489 32296.0 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True"
4105 287.96118 3855.0 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" 4105 287.96118 3855.0 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
4106 289.97687 181252.0 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" 4106 289.97687 181252.0 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
4107 305.97165 38958.0 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" 4107 305.97165 38958.0 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
4108 314.97189 30271.0 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" 4108 314.97189 30271.0 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
4109 315.97946 17897.0 4109 315.97946 17897.0
4110 319.98468 18911.0 4110 319.98468 18911.0
4111 332.98279 23894.0 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" 4111 332.98279 23894.0 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True"
4112 341.94772 7327.0 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" 4112 341.94772 7327.0 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True"
4113 350.94775 6206.0 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" 4113 350.94775 6206.0 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
4114 367.95102 6446.0 4114 367.95102 6446.0
4115 4115
4116 COMPOUND_NAME: Flufenacet
4116 SCANNUMBER: 3663 4117 SCANNUMBER: 3663
4117 IONMODE: positive 4118 IONMODE: positive
4118 SPECTRUMTYPE: Centroid 4119 SPECTRUMTYPE: Centroid
4119 FORMULA: C14H13N3O2F4S 4120 FORMULA: C14H13N3O2F4S
4120 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N 4121 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
4121 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C 4122 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
4122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4123 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4123 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4124 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4124 IONIZATION: ESI+ 4125 IONIZATION: ESI+
4125 LICENSE: CC BY-NC 4126 LICENSE: CC BY-NC
4126 COMPOUND_NAME: Flufenacet
4127 RETENTION_TIME: 6.476889 4127 RETENTION_TIME: 6.476889
4128 PRECURSOR_MZ: 364.0744 4128 PRECURSOR_MZ: 364.0744
4129 ADDUCT: [M+H]+ 4129 ADDUCT: [M+H]+
4130 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4130 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4131 NUM PEAKS: 5 4131 NUM PEAKS: 5
4132 124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" 4132 124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
4133 152.0509 5487354.0 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" 4133 152.0509 5487354.0 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
4134 152.08713 528888.0 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" 4134 152.08713 528888.0 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True"
4135 194.09782 19271964.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" 4135 194.09782 19271964.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
4136 364.07422 2107439.0 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" 4136 364.07422 2107439.0 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"
4137 4137
4138 COMPOUND_NAME: Hexythiazox
4138 SCANNUMBER: 7986 4139 SCANNUMBER: 7986
4139 IONMODE: positive 4140 IONMODE: positive
4140 SPECTRUMTYPE: Centroid 4141 SPECTRUMTYPE: Centroid
4141 FORMULA: C17H21N2O2ClS 4142 FORMULA: C17H21N2O2ClS
4142 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N 4143 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
4143 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O 4144 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
4144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4145 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4146 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4146 IONIZATION: ESI+ 4147 IONIZATION: ESI+
4147 LICENSE: CC BY-NC 4148 LICENSE: CC BY-NC
4148 COMPOUND_NAME: Hexythiazox
4149 RETENTION_TIME: 7.46046 4149 RETENTION_TIME: 7.46046
4150 PRECURSOR_MZ: 353.1096 4150 PRECURSOR_MZ: 353.1096
4151 ADDUCT: [M+H]+ 4151 ADDUCT: [M+H]+
4152 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4153 NUM PEAKS: 18 4153 NUM PEAKS: 18
4154 115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" 4154 115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
4155 116.06212 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" 4155 116.06212 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
4156 117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 4156 117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
4157 125.01533 77703.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 4157 125.01533 77703.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
4158 132.08089 464129.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 4158 132.08089 464129.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
4159 133.06488 142255.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 4159 133.06488 142255.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
4160 133.08878 1059309.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 4160 133.08878 1059309.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
4161 140.04968 116606.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 4161 140.04968 116606.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
4162 141.05769 118308.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 4162 141.05769 118308.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
4163 143.06068 285902.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" 4163 143.06068 285902.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
4164 151.03107 3098662.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 4164 151.03107 3098662.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
4165 153.03435 252766.0 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" 4165 153.03435 252766.0 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
4166 159.06828 444319.0 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" 4166 159.06828 444319.0 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
4167 168.05769 6763262.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" 4167 168.05769 6763262.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True"
4168 176.02615 779438.0 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" 4168 176.02615 779438.0 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True"
4169 194.03688 1165217.0 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" 4169 194.03688 1165217.0 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True"
4170 210.01369 101590.0 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" 4170 210.01369 101590.0 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True"
4171 228.02509 203533.0 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" 4171 228.02509 203533.0 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"
4172 4172
4173 COMPOUND_NAME: Mefenacet
4173 SCANNUMBER: 6090 4174 SCANNUMBER: 6090
4174 IONMODE: positive 4175 IONMODE: positive
4175 SPECTRUMTYPE: Centroid 4176 SPECTRUMTYPE: Centroid
4176 FORMULA: C16H14N2O2S 4177 FORMULA: C16H14N2O2S
4177 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N 4178 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
4178 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 4179 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
4179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4180 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4181 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4181 IONIZATION: ESI+ 4182 IONIZATION: ESI+
4182 LICENSE: CC BY-NC 4183 LICENSE: CC BY-NC
4183 COMPOUND_NAME: Mefenacet
4184 RETENTION_TIME: 7.143147 4184 RETENTION_TIME: 7.143147
4185 PRECURSOR_MZ: 299.0857 4185 PRECURSOR_MZ: 299.0857
4186 ADDUCT: [M+H]+ 4186 ADDUCT: [M+H]+
4187 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4188 NUM PEAKS: 10 4188 NUM PEAKS: 10
4189 91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 4189 91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
4190 93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 4190 93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
4191 95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 4191 95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
4192 103.05439 240325.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 4192 103.05439 240325.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
4193 105.05748 315163.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" 4193 105.05748 315163.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
4194 118.06553 748880.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 4194 118.06553 748880.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
4195 120.081 20302168.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 4195 120.081 20302168.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
4196 136.02161 2145909.0 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" 4196 136.02161 2145909.0 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
4197 148.0759 2833957.0 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" 4197 148.0759 2833957.0 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
4198 152.01669 272045.0 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" 4198 152.01669 272045.0 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
4199 4199
4200 COMPOUND_NAME: Mesotrione
4200 SCANNUMBER: 1880 4201 SCANNUMBER: 1880
4201 IONMODE: positive 4202 IONMODE: positive
4202 SPECTRUMTYPE: Centroid 4203 SPECTRUMTYPE: Centroid
4203 FORMULA: C14H13NO7S 4204 FORMULA: C14H13NO7S
4204 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N 4205 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
4205 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C 4206 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
4206 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4207 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4207 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4208 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4208 IONIZATION: ESI+ 4209 IONIZATION: ESI+
4209 LICENSE: CC BY-NC 4210 LICENSE: CC BY-NC
4210 COMPOUND_NAME: Mesotrione
4211 RETENTION_TIME: 4.438974 4211 RETENTION_TIME: 4.438974
4212 PRECURSOR_MZ: 340.0492 4212 PRECURSOR_MZ: 340.0492
4213 ADDUCT: [M+H]+ 4213 ADDUCT: [M+H]+
4214 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4214 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4215 NUM PEAKS: 21 4215 NUM PEAKS: 21
4216 92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 4216 92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
4217 94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" 4217 94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
4218 95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" 4218 95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
4219 104.01339 1414098.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" 4219 104.01339 1414098.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
4220 107.0131 68271.0 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" 4220 107.0131 68271.0 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
4221 108.02079 22960.0 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" 4221 108.02079 22960.0 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
4222 111.04435 27776.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" 4222 111.04435 27776.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
4223 119.01284 29585.0 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" 4223 119.01284 29585.0 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
4224 122.02398 38301.0 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" 4224 122.02398 38301.0 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True"
4225 136.03949 15704.0 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" 4225 136.03949 15704.0 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
4226 154.97983 175640.0 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" 4226 154.97983 175640.0 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
4227 166.0137 179306.0 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" 4227 166.0137 179306.0 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
4228 170.00336 47194.0 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" 4228 170.00336 47194.0 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
4229 182.0032 34021.0 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" 4229 182.0032 34021.0 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False"
4230 214.06305 78325.0 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" 4230 214.06305 78325.0 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False"
4231 216.00862 81842.0 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" 4231 216.00862 81842.0 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
4232 227.99644 875193.0 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" 4232 227.99644 875193.0 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True"
4233 260.02258 25724.0 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" 4233 260.02258 25724.0 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
4234 275.03772 37760.0 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" 4234 275.03772 37760.0 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
4235 293.04776 19676.0 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" 4235 293.04776 19676.0 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
4236 294.05606 18376.0 4236 294.05606 18376.0
4237 4237
4238 COMPOUND_NAME: Methoprotryne
4238 SCANNUMBER: 2365 4239 SCANNUMBER: 2365
4239 IONMODE: positive 4240 IONMODE: positive
4240 SPECTRUMTYPE: Centroid 4241 SPECTRUMTYPE: Centroid
4241 FORMULA: C11H21N5OS 4242 FORMULA: C11H21N5OS
4242 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N 4243 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
4243 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 4244 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
4244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4245 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4246 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4246 IONIZATION: ESI+ 4247 IONIZATION: ESI+
4247 LICENSE: CC BY-NC 4248 LICENSE: CC BY-NC
4248 COMPOUND_NAME: Methoprotryne
4249 RETENTION_TIME: 4.953537 4249 RETENTION_TIME: 4.953537
4250 PRECURSOR_MZ: 272.1545 4250 PRECURSOR_MZ: 272.1545
4251 ADDUCT: [M+H]+ 4251 ADDUCT: [M+H]+
4252 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4253 NUM PEAKS: 15 4253 NUM PEAKS: 15
4254 91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4254 91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4255 103.03277 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" 4255 103.03277 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
4256 108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" 4256 108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
4257 116.0279 2387399.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 4257 116.0279 2387399.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
4258 125.0825 7238442.0 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" 4258 125.0825 7238442.0 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True"
4259 150.07768 1073510.0 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" 4259 150.07768 1073510.0 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True"
4260 152.09319 544524.0 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" 4260 152.09319 544524.0 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True"
4261 156.03424 386143.0 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" 4261 156.03424 386143.0 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True"
4262 156.05936 523005.0 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" 4262 156.05936 523005.0 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True"
4263 158.04967 579874.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 4263 158.04967 579874.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
4264 170.04977 30639952.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" 4264 170.04977 30639952.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True"
4265 198.08067 12326767.0 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" 4265 198.08067 12326767.0 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True"
4266 212.09639 2176296.0 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" 4266 212.09639 2176296.0 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True"
4267 230.10741 452827.0 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" 4267 230.10741 452827.0 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True"
4268 240.1284 1276547.0 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" 4268 240.1284 1276547.0 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"
4269 4269
4270 COMPOUND_NAME: Metribuzin
4270 SCANNUMBER: 1932 4271 SCANNUMBER: 1932
4271 IONMODE: positive 4272 IONMODE: positive
4272 SPECTRUMTYPE: Centroid 4273 SPECTRUMTYPE: Centroid
4273 FORMULA: C8H14N4OS 4274 FORMULA: C8H14N4OS
4274 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N 4275 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
4275 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C 4276 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
4276 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4277 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4277 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4278 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4278 IONIZATION: ESI+ 4279 IONIZATION: ESI+
4279 LICENSE: CC BY-NC 4280 LICENSE: CC BY-NC
4280 COMPOUND_NAME: Metribuzin
4281 RETENTION_TIME: 4.458099 4281 RETENTION_TIME: 4.458099
4282 PRECURSOR_MZ: 215.0965 4282 PRECURSOR_MZ: 215.0965
4283 ADDUCT: [M+H]+ 4283 ADDUCT: [M+H]+
4284 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4284 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4285 NUM PEAKS: 62 4285 NUM PEAKS: 62
4286 85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" 4286 85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
4287 87.00137 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" 4287 87.00137 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
4288 88.00926 84542.0 4288 88.00926 84542.0
4289 89.01718 426359.0 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" 4289 89.01718 426359.0 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
4290 95.06072 92527.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" 4290 95.06072 92527.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
4291 96.04461 50118.0 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" 4291 96.04461 50118.0 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True"
4292 97.06514 96987.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" 4292 97.06514 96987.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
4293 98.05901 20223.0 4293 98.05901 20223.0
4294 99.09205 39234.0 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" 4294 99.09205 39234.0 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True"
4295 104.02791 100681.0 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" 4295 104.02791 100681.0 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
4296 108.06841 101836.0 4296 108.06841 101836.0
4297 109.07641 56085.0 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" 4297 109.07641 56085.0 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True"
4298 110.06014 53533.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" 4298 110.06014 53533.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
4299 110.08431 26239.0 4299 110.08431 26239.0
4300 114.03733 55997.0 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" 4300 114.03733 55997.0 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
4301 114.99636 118244.0 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" 4301 114.99636 118244.0 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
4302 115.0202 36933.0 4302 115.0202 36933.0
4303 116.01549 91102.0 4303 116.01549 91102.0
4304 117.01186 22228.0 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" 4304 117.01186 22228.0 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
4305 123.05569 75674.0 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" 4305 123.05569 75674.0 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True"
4306 123.07951 19671.0 4306 123.07951 19671.0
4307 124.06344 40346.0 4307 124.06344 40346.0
4308 124.08718 18832.0 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" 4308 124.08718 18832.0 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
4309 125.07124 54613.0 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" 4309 125.07124 54613.0 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True"
4310 125.0825 115086.0 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" 4310 125.0825 115086.0 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
4311 126.10277 28501.0 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" 4311 126.10277 28501.0 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
4312 129.03598 19818.0 4312 129.03598 19818.0
4313 130.03105 252134.0 4313 130.03105 252134.0
4314 131.0276 22354.0 4314 131.0276 22354.0
4315 131.03888 1631897.0 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" 4315 131.03888 1631897.0 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True"
4316 139.03265 27241.0 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" 4316 139.03265 27241.0 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True"
4317 139.09824 52072.0 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" 4317 139.09824 52072.0 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True"
4318 140.04034 101100.0 4318 140.04034 101100.0
4319 141.03566 33429.0 4319 141.03566 33429.0
4320 141.04825 19469.0 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" 4320 141.04825 19469.0 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True"
4321 143.06389 91872.0 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" 4321 143.06389 91872.0 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True"
4322 144.03552 36694.0 4322 144.03552 36694.0
4323 145.05458 227341.0 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" 4323 145.05458 227341.0 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
4324 147.91982 56049.0 4324 147.91982 56049.0
4325 147.93188 52360.0 4325 147.93188 52360.0
4326 147.93575 42677.0 4326 147.93575 42677.0
4327 147.94106 55028.0 4327 147.94106 55028.0
4328 153.07755 94895.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" 4328 153.07755 94895.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True"
4329 154.04378 27710.0 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" 4329 154.04378 27710.0 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
4330 155.05132 25496.0 4330 155.05132 25496.0
4331 155.06427 49916.0 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" 4331 155.06427 49916.0 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True"
4332 156.05936 708006.0 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" 4332 156.05936 708006.0 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
4333 157.04344 120558.0 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" 4333 157.04344 120558.0 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
4334 157.05453 30768.0 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" 4334 157.05453 30768.0 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
4335 168.02261 18988.0 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" 4335 168.02261 18988.0 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
4336 170.07477 29338.0 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" 4336 170.07477 29338.0 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
4337 171.05882 968992.0 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" 4337 171.05882 968992.0 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True"
4338 171.07022 30976.0 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" 4338 171.07022 30976.0 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True"
4339 171.08282 34546.0 4339 171.08282 34546.0
4340 172.07808 172693.0 4340 172.07808 172693.0
4341 173.50877 74710.0 4341 173.50877 74710.0
4342 182.03879 33707.0 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" 4342 182.03879 33707.0 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True"
4343 183.04619 29308.0 4343 183.04619 29308.0
4344 184.05394 333698.0 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" 4344 184.05394 333698.0 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True"
4345 186.08231 47791.0 4345 186.08231 47791.0
4346 187.10153 1851092.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" 4346 187.10153 1851092.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True"
4347 215.09644 112225.0 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" 4347 215.09644 112225.0 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"
4348 4348
4349 COMPOUND_NAME: Prometryne
4349 SCANNUMBER: 2407 4350 SCANNUMBER: 2407
4350 IONMODE: positive 4351 IONMODE: positive
4351 SPECTRUMTYPE: Centroid 4352 SPECTRUMTYPE: Centroid
4352 FORMULA: C10H19N5S 4353 FORMULA: C10H19N5S
4353 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N 4354 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
4354 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 4355 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
4355 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4356 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4356 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4357 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4357 IONIZATION: ESI+ 4358 IONIZATION: ESI+
4358 LICENSE: CC BY-NC 4359 LICENSE: CC BY-NC
4359 COMPOUND_NAME: Prometryne
4360 RETENTION_TIME: 4.990861 4360 RETENTION_TIME: 4.990861
4361 PRECURSOR_MZ: 242.1439 4361 PRECURSOR_MZ: 242.1439
4362 ADDUCT: [M+H]+ 4362 ADDUCT: [M+H]+
4363 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4363 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4364 NUM PEAKS: 15 4364 NUM PEAKS: 15
4365 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 4365 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
4366 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4366 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4367 96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" 4367 96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
4368 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 4368 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
4369 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 4369 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
4370 110.0716 444450.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" 4370 110.0716 444450.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
4371 113.0825 1093208.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" 4371 113.0825 1093208.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
4372 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" 4372 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
4373 138.07761 4951850.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" 4373 138.07761 4951850.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
4374 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" 4374 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True"
4375 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" 4375 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
4376 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 4376 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
4377 173.50693 425480.0 4377 173.50693 425480.0
4378 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" 4378 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
4379 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" 4379 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"
4380 4380
4381 COMPOUND_NAME: Pyridaben
4381 SCANNUMBER: 8415 4382 SCANNUMBER: 8415
4382 IONMODE: positive 4383 IONMODE: positive
4383 SPECTRUMTYPE: Centroid 4384 SPECTRUMTYPE: Centroid
4384 FORMULA: C19H25N2OClS 4385 FORMULA: C19H25N2OClS
4385 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N 4386 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
4386 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C 4387 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
4387 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4388 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4388 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4389 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4389 IONIZATION: ESI+ 4390 IONIZATION: ESI+
4390 LICENSE: CC BY-NC 4391 LICENSE: CC BY-NC
4391 COMPOUND_NAME: Pyridaben
4392 RETENTION_TIME: 7.556859 4392 RETENTION_TIME: 7.556859
4393 PRECURSOR_MZ: 365.1459 4393 PRECURSOR_MZ: 365.1459
4394 ADDUCT: [M+H]+ 4394 ADDUCT: [M+H]+
4395 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4395 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4396 NUM PEAKS: 3 4396 NUM PEAKS: 3
4397 147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" 4397 147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
4398 309.0834 39061400.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" 4398 309.0834 39061400.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
4399 365.14478 6893662.0 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" 4399 365.14478 6893662.0 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"
4400 4400
4401 COMPOUND_NAME: Simetryn
4401 SCANNUMBER: 1608 4402 SCANNUMBER: 1608
4402 IONMODE: positive 4403 IONMODE: positive
4403 SPECTRUMTYPE: Centroid 4404 SPECTRUMTYPE: Centroid
4404 FORMULA: C8H15N5S 4405 FORMULA: C8H15N5S
4405 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N 4406 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
4406 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 4407 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
4407 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4408 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4408 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4409 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4409 IONIZATION: ESI+ 4410 IONIZATION: ESI+
4410 LICENSE: CC BY-NC 4411 LICENSE: CC BY-NC
4411 COMPOUND_NAME: Simetryn
4412 RETENTION_TIME: 3.75983 4412 RETENTION_TIME: 3.75983
4413 PRECURSOR_MZ: 214.1124 4413 PRECURSOR_MZ: 214.1124
4414 ADDUCT: [M+H]+ 4414 ADDUCT: [M+H]+
4415 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4415 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4416 NUM PEAKS: 12 4416 NUM PEAKS: 12
4417 91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4417 91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4418 96.05597 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" 4418 96.05597 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
4419 102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 4419 102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
4420 113.0825 349517.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" 4420 113.0825 349517.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
4421 116.0279 6039216.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 4421 116.0279 6039216.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
4422 124.08718 4340512.0 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" 4422 124.08718 4340512.0 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
4423 138.07761 424357.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 4423 138.07761 424357.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
4424 144.05917 2698291.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" 4424 144.05917 2698291.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
4425 158.04967 123923.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 4425 158.04967 123923.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
4426 166.10905 576911.0 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" 4426 166.10905 576911.0 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
4427 186.08095 411980.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" 4427 186.08095 411980.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
4428 214.11266 506708.0 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" 4428 214.11266 506708.0 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"
4429 4429
4430 COMPOUND_NAME: Sulfentrazone
4430 SCANNUMBER: 2110 4431 SCANNUMBER: 2110
4431 IONMODE: positive 4432 IONMODE: positive
4432 SPECTRUMTYPE: Centroid 4433 SPECTRUMTYPE: Centroid
4433 FORMULA: C11H10N4O3Cl2F2S 4434 FORMULA: C11H10N4O3Cl2F2S
4434 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N 4435 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
4435 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C 4436 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
4436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4437 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4438 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4438 IONIZATION: ESI+ 4439 IONIZATION: ESI+
4439 LICENSE: CC BY-NC 4440 LICENSE: CC BY-NC
4440 COMPOUND_NAME: Sulfentrazone
4441 RETENTION_TIME: 4.825635 4441 RETENTION_TIME: 4.825635
4442 PRECURSOR_MZ: 386.99 4442 PRECURSOR_MZ: 386.99
4443 ADDUCT: [M+H]+ 4443 ADDUCT: [M+H]+
4444 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4444 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4445 NUM PEAKS: 48 4445 NUM PEAKS: 48
4446 92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" 4446 92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
4447 109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" 4447 109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
4448 111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" 4448 111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
4449 127.99009 18850.0 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" 4449 127.99009 18850.0 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
4450 136.99023 73690.0 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" 4450 136.99023 73690.0 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
4451 139.00583 127950.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 4451 139.00583 127950.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
4452 145.95616 142592.0 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" 4452 145.95616 142592.0 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
4453 146.00066 61013.0 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" 4453 146.00066 61013.0 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
4454 146.96414 17631.0 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" 4454 146.96414 17631.0 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
4455 149.04001 58665.0 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" 4455 149.04001 58665.0 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False"
4456 155.00107 516575.0 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" 4456 155.00107 516575.0 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
4457 157.95639 179021.0 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" 4457 157.95639 179021.0 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
4458 163.96677 638082.0 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" 4458 163.96677 638082.0 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
4459 172.96719 294246.0 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" 4459 172.96719 294246.0 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
4460 173.50693 15383.0 4460 173.50693 15383.0
4461 173.95125 25670.0 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" 4461 173.95125 25670.0 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
4462 173.97466 222766.0 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" 4462 173.97466 222766.0 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False"
4463 175.96661 26415.0 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" 4463 175.96661 26415.0 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
4464 178.01723 464585.0 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" 4464 178.01723 464585.0 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
4465 180.03255 13838.0 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" 4465 180.03255 13838.0 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
4466 182.01176 108423.0 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" 4466 182.01176 108423.0 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
4467 186.98276 774653.0 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" 4467 186.98276 774653.0 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
4468 190.97755 43534.0 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" 4468 190.97755 43534.0 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
4469 198.94617 336099.0 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" 4469 198.94617 336099.0 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
4470 200.96233 30494.0 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" 4470 200.96233 30494.0 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True"
4471 212.00275 22753.0 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" 4471 212.00275 22753.0 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
4472 213.9933 128858.0 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" 4472 213.9933 128858.0 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
4473 218.9523 26640.0 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" 4473 218.9523 26640.0 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
4474 221.02235 12118.0 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" 4474 221.02235 12118.0 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
4475 222.03113 12834.0 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" 4475 222.03113 12834.0 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
4476 223.03876 132014.0 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" 4476 223.03876 132014.0 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
4477 226.96516 14865.0 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" 4477 226.96516 14865.0 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
4478 232.00861 308335.0 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" 4478 232.00861 308335.0 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
4479 245.96388 122236.0 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" 4479 245.96388 122236.0 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
4480 246.97118 31675.0 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" 4480 246.97118 31675.0 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
4481 256.99966 41655.0 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" 4481 256.99966 41655.0 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
4482 258.00772 138182.0 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" 4482 258.00772 138182.0 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False"
4483 271.01935 68960.0 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" 4483 271.01935 68960.0 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
4484 272.02798 110904.0 4484 272.02798 110904.0
4485 273.035 1123625.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" 4485 273.035 1123625.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
4486 274.04276 16257.0 4486 274.04276 16257.0
4487 279.98544 298347.0 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" 4487 279.98544 298347.0 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
4488 286.99054 64325.0 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" 4488 286.99054 64325.0 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
4489 287.99789 19349.0 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" 4489 287.99789 19349.0 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False"
4490 289.03033 15241.0 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" 4490 289.03033 15241.0 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
4491 306.99692 72556.0 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" 4491 306.99692 72556.0 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
4492 308.00412 68794.0 4492 308.00412 68794.0
4493 336.99271 19232.0 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" 4493 336.99271 19232.0 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"
4494 4494
4495 COMPOUND_NAME: Terbutryn
4495 SCANNUMBER: 2407 4496 SCANNUMBER: 2407
4496 IONMODE: positive 4497 IONMODE: positive
4497 SPECTRUMTYPE: Centroid 4498 SPECTRUMTYPE: Centroid
4498 FORMULA: C10H19N5S 4499 FORMULA: C10H19N5S
4499 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N 4500 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
4500 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C 4501 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
4501 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4502 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4502 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4503 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4503 IONIZATION: ESI+ 4504 IONIZATION: ESI+
4504 LICENSE: CC BY-NC 4505 LICENSE: CC BY-NC
4505 COMPOUND_NAME: Terbutryn
4506 RETENTION_TIME: 4.990861 4506 RETENTION_TIME: 4.990861
4507 PRECURSOR_MZ: 242.1439 4507 PRECURSOR_MZ: 242.1439
4508 ADDUCT: [M+H]+ 4508 ADDUCT: [M+H]+
4509 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4509 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4510 NUM PEAKS: 15 4510 NUM PEAKS: 15
4511 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 4511 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
4512 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 4512 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
4513 96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" 4513 96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
4514 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 4514 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
4515 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 4515 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
4516 110.0716 444450.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 4516 110.0716 444450.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
4517 113.0825 1093208.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" 4517 113.0825 1093208.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
4518 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 4518 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
4519 138.07761 4951850.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" 4519 138.07761 4951850.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
4520 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" 4520 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
4521 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" 4521 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
4522 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" 4522 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True"
4523 173.50693 425480.0 4523 173.50693 425480.0
4524 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" 4524 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
4525 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" 4525 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"
4526 4526
4527 COMPOUND_NAME: Thiabendazole
4527 SCANNUMBER: 1232 4528 SCANNUMBER: 1232
4528 IONMODE: positive 4529 IONMODE: positive
4529 SPECTRUMTYPE: Centroid 4530 SPECTRUMTYPE: Centroid
4530 FORMULA: C10H7N3S 4531 FORMULA: C10H7N3S
4531 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N 4532 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
4532 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 4533 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
4533 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4534 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4534 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4535 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4535 IONIZATION: ESI+ 4536 IONIZATION: ESI+
4536 LICENSE: CC BY-NC 4537 LICENSE: CC BY-NC
4537 COMPOUND_NAME: Thiabendazole
4538 RETENTION_TIME: 2.44406 4538 RETENTION_TIME: 2.44406
4539 PRECURSOR_MZ: 202.0437 4539 PRECURSOR_MZ: 202.0437
4540 ADDUCT: [M+H]+ 4540 ADDUCT: [M+H]+
4541 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4541 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4542 NUM PEAKS: 7 4542 NUM PEAKS: 7
4543 92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 4543 92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
4544 131.06062 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" 4544 131.06062 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
4545 143.06068 408061.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" 4545 143.06068 408061.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
4546 158.07153 301732.0 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" 4546 158.07153 301732.0 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True"
4547 170.07179 139529.0 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" 4547 170.07179 139529.0 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True"
4548 175.03255 9873992.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" 4548 175.03255 9873992.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True"
4549 202.04396 3731232.0 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" 4549 202.04396 3731232.0 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"
4550 4550
4551 COMPOUND_NAME: Thiacloprid
4551 SCANNUMBER: 1685 4552 SCANNUMBER: 1685
4552 IONMODE: positive 4553 IONMODE: positive
4553 SPECTRUMTYPE: Centroid 4554 SPECTRUMTYPE: Centroid
4554 FORMULA: C10H9N4ClS 4555 FORMULA: C10H9N4ClS
4555 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N 4556 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
4556 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl 4557 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
4557 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4558 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4558 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4559 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4559 IONIZATION: ESI+ 4560 IONIZATION: ESI+
4560 LICENSE: CC BY-NC 4561 LICENSE: CC BY-NC
4561 COMPOUND_NAME: Thiacloprid
4562 RETENTION_TIME: 4.159843 4562 RETENTION_TIME: 4.159843
4563 PRECURSOR_MZ: 253.0315 4563 PRECURSOR_MZ: 253.0315
4564 ADDUCT: [M+H]+ 4564 ADDUCT: [M+H]+
4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4566 NUM PEAKS: 6 4566 NUM PEAKS: 6
4567 90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" 4567 90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
4568 91.04182 256154.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" 4568 91.04182 256154.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False"
4569 98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 4569 98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
4570 108.0446 146293.0 4570 108.0446 146293.0
4571 126.01085 11655971.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" 4571 126.01085 11655971.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
4572 144.02113 633179.0 4572 144.02113 633179.0
4573 4573
4574 COMPOUND_NAME: Thiamethoxam
4574 SCANNUMBER: 1108 4575 SCANNUMBER: 1108
4575 IONMODE: positive 4576 IONMODE: positive
4576 SPECTRUMTYPE: Centroid 4577 SPECTRUMTYPE: Centroid
4577 FORMULA: C8H10N5O3ClS 4578 FORMULA: C8H10N5O3ClS
4578 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N 4579 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
4579 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl 4580 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
4580 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4581 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4581 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4582 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4582 IONIZATION: ESI+ 4583 IONIZATION: ESI+
4583 LICENSE: CC BY-NC 4584 LICENSE: CC BY-NC
4584 COMPOUND_NAME: Thiamethoxam
4585 RETENTION_TIME: 2.35524 4585 RETENTION_TIME: 2.35524
4586 PRECURSOR_MZ: 292.0273 4586 PRECURSOR_MZ: 292.0273
4587 ADDUCT: [M+H]+ 4587 ADDUCT: [M+H]+
4588 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4588 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4589 NUM PEAKS: 10 4589 NUM PEAKS: 10
4590 131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" 4590 131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
4591 174.9729 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" 4591 174.9729 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
4592 180.04681 65222.0 4592 180.04681 65222.0
4593 181.0547 129376.0 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" 4593 181.0547 129376.0 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
4594 210.05699 499700.0 4594 210.05699 499700.0
4595 211.06477 3262623.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" 4595 211.06477 3262623.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True"
4596 245.02655 33196.0 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" 4596 245.02655 33196.0 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True"
4597 246.0343 359117.0 4597 246.0343 359117.0
4598 248.02554 112237.0 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" 4598 248.02554 112237.0 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
4599 292.02722 584625.0 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" 4599 292.02722 584625.0 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"
4600 4600
4601 COMPOUND_NAME: Tricyclazole
4601 SCANNUMBER: 2638 4602 SCANNUMBER: 2638
4602 IONMODE: positive 4603 IONMODE: positive
4603 SPECTRUMTYPE: Centroid 4604 SPECTRUMTYPE: Centroid
4604 FORMULA: C9H7N3S 4605 FORMULA: C9H7N3S
4605 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N 4606 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
4606 SMILES: Cc1cccc2c1n1cnnc1s2 4607 SMILES: Cc1cccc2c1n1cnnc1s2
4607 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4608 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4608 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4609 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4609 IONIZATION: ESI+ 4610 IONIZATION: ESI+
4610 LICENSE: CC BY-NC 4611 LICENSE: CC BY-NC
4611 COMPOUND_NAME: Tricyclazole
4612 RETENTION_TIME: 5.514598 4612 RETENTION_TIME: 5.514598
4613 PRECURSOR_MZ: 190.0439 4613 PRECURSOR_MZ: 190.0439
4614 ADDUCT: [M+H]+ 4614 ADDUCT: [M+H]+
4615 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4615 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4616 NUM PEAKS: 10 4616 NUM PEAKS: 10
4617 92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 4617 92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
4618 109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 4618 109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
4619 119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 4619 119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
4620 127.02138 192273.0 4620 127.02138 192273.0
4621 129.04501 178061.0 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" 4621 129.04501 178061.0 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
4622 130.04021 316945.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" 4622 130.04021 316945.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
4623 136.02161 16492967.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" 4623 136.02161 16492967.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
4624 137.01691 212259.0 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" 4624 137.01691 212259.0 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
4625 163.03258 14491751.0 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" 4625 163.03258 14491751.0 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True"
4626 190.04391 4390148.0 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" 4626 190.04391 4390148.0 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"
4627 4627
4628 COMPOUND_NAME: Fenarimol
4628 SCANNUMBER: 2801 4629 SCANNUMBER: 2801
4629 IONMODE: positive 4630 IONMODE: positive
4630 SPECTRUMTYPE: Centroid 4631 SPECTRUMTYPE: Centroid
4631 FORMULA: C17H12N2OCl2 4632 FORMULA: C17H12N2OCl2
4632 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N 4633 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
4633 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O 4634 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
4634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4635 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4636 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4636 IONIZATION: ESI+ 4637 IONIZATION: ESI+
4637 LICENSE: CC BY-NC 4638 LICENSE: CC BY-NC
4638 COMPOUND_NAME: Fenarimol
4639 RETENTION_TIME: 6.876775 4639 RETENTION_TIME: 6.876775
4640 PRECURSOR_MZ: 331.0412 4640 PRECURSOR_MZ: 331.0412
4641 ADDUCT: [M+H]+ 4641 ADDUCT: [M+H]+
4642 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4643 NUM PEAKS: 60 4643 NUM PEAKS: 60
4644 129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 4644 129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
4645 138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 4645 138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
4646 139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 4646 139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
4647 140.02657 87193.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" 4647 140.02657 87193.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
4648 149.01559 101793.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" 4648 149.01559 101793.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
4649 156.06877 160067.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" 4649 156.06877 160067.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
4650 157.07619 145321.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" 4650 157.07619 145321.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
4651 160.97346 447898.0 4651 160.97346 447898.0
4652 161.97681 363570.0 4652 161.97681 363570.0
4653 164.0265 120667.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" 4653 164.0265 120667.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
4654 165.07053 109460.0 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" 4654 165.07053 109460.0 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
4655 178.07843 118150.0 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" 4655 178.07843 118150.0 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
4656 183.0555 74353.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" 4656 183.0555 74353.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
4657 184.06332 56066.0 4657 184.06332 56066.0
4658 185.07138 63091.0 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" 4658 185.07138 63091.0 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True"
4659 189.07033 2498508.0 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 4659 189.07033 2498508.0 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
4660 192.02161 92048.0 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" 4660 192.02161 92048.0 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True"
4661 192.04518 47251.0 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" 4661 192.04518 47251.0 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False"
4662 199.0313 150848.0 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" 4662 199.0313 150848.0 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True"
4663 200.03886 96007.0 4663 200.03886 96007.0
4664 203.07297 92058.0 4664 203.07297 92058.0
4665 204.08092 678200.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" 4665 204.08092 678200.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
4666 205.06487 253030.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" 4666 205.06487 253030.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
4667 205.08929 197254.0 4667 205.08929 197254.0
4668 206.07339 64967.0 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" 4668 206.07339 64967.0 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
4669 212.03918 81877.0 4669 212.03918 81877.0
4670 216.08105 187436.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" 4670 216.08105 187436.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
4671 217.06558 157687.0 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" 4671 217.06558 157687.0 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
4672 219.0323 135275.0 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" 4672 219.0323 135275.0 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True"
4673 220.0406 48463.0 4673 220.0406 48463.0
4674 223.03162 1274143.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" 4674 223.03162 1274143.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
4675 224.03886 340107.0 4675 224.03886 340107.0
4676 225.04663 54849.0 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" 4676 225.04663 54849.0 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True"
4677 231.0923 53552.0 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" 4677 231.0923 53552.0 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
4678 232.07594 380360.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" 4678 232.07594 380360.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
4679 232.09967 52199.0 4679 232.09967 52199.0
4680 232.99239 244669.0 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" 4680 232.99239 244669.0 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True"
4681 233.08405 997290.0 4681 233.08405 997290.0
4682 235.00783 124586.0 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" 4682 235.00783 124586.0 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
4683 238.04195 729158.0 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" 4683 238.04195 729158.0 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True"
4684 240.05751 690775.0 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" 4684 240.05751 690775.0 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True"
4685 241.04176 517674.0 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" 4685 241.04176 517674.0 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True"
4686 241.06586 115853.0 4686 241.06586 115853.0
4687 242.08463 143951.0 4687 242.08463 143951.0
4688 243.09258 198185.0 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" 4688 243.09258 198185.0 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True"
4689 250.04214 378960.0 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" 4689 250.04214 378960.0 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True"
4690 251.0031 434485.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" 4690 251.0031 434485.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
4691 251.02657 76166.0 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" 4691 251.02657 76166.0 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
4692 251.05006 585923.0 4692 251.05006 585923.0
4693 252.03401 1565574.0 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" 4693 252.03401 1565574.0 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False"
4694 259.00827 2379846.0 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" 4694 259.00827 2379846.0 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True"
4695 259.08661 47950.0 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" 4695 259.08661 47950.0 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True"
4696 266.03717 318342.0 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" 4696 266.03717 318342.0 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True"
4697 267.04504 216878.0 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" 4697 267.04504 216878.0 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False"
4698 267.06848 215642.0 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" 4698 267.06848 215642.0 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True"
4699 268.05276 3869425.0 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" 4699 268.05276 3869425.0 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True"
4700 276.03445 91579.0 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" 4700 276.03445 91579.0 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True"
4701 277.0527 143152.0 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" 4701 277.0527 143152.0 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True"
4702 278.06161 515869.0 4702 278.06161 515869.0
4703 279.06857 114232.0 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" 4703 279.06857 114232.0 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"
4704 4704
4705 COMPOUND_NAME: Fenbuconazole
4705 SCANNUMBER: 3202 4706 SCANNUMBER: 3202
4706 IONMODE: positive 4707 IONMODE: positive
4707 SPECTRUMTYPE: Centroid 4708 SPECTRUMTYPE: Centroid
4708 FORMULA: C19H17N4Cl 4709 FORMULA: C19H17N4Cl
4709 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N 4710 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
4710 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl 4711 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
4711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4712 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4713 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4713 IONIZATION: ESI+ 4714 IONIZATION: ESI+
4714 LICENSE: CC BY-NC 4715 LICENSE: CC BY-NC
4715 COMPOUND_NAME: Fenbuconazole
4716 RETENTION_TIME: 7.045859 4716 RETENTION_TIME: 7.045859
4717 PRECURSOR_MZ: 337.1223 4717 PRECURSOR_MZ: 337.1223
4718 ADDUCT: [M+H]+ 4718 ADDUCT: [M+H]+
4719 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4720 NUM PEAKS: 9 4720 NUM PEAKS: 9
4721 89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 4721 89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
4722 91.05441 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 4722 91.05441 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
4723 103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 4723 103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
4724 125.01532 31583906.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 4724 125.01532 31583906.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
4725 128.062 614101.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 4725 128.062 614101.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
4726 129.07021 1018109.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 4726 129.07021 1018109.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
4727 139.0309 716816.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 4727 139.0309 716816.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
4728 155.06064 335216.0 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" 4728 155.06064 335216.0 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True"
4729 163.0309 736285.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" 4729 163.0309 736285.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
4730 4730
4731 COMPOUND_NAME: Fluquinconazole
4731 SCANNUMBER: 3422 4732 SCANNUMBER: 3422
4732 IONMODE: positive 4733 IONMODE: positive
4733 SPECTRUMTYPE: Centroid 4734 SPECTRUMTYPE: Centroid
4734 FORMULA: C16H8N5OCl2F 4735 FORMULA: C16H8N5OCl2F
4735 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N 4736 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
4736 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 4737 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
4737 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4738 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4738 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4739 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4739 IONIZATION: ESI+ 4740 IONIZATION: ESI+
4740 LICENSE: CC BY-NC 4741 LICENSE: CC BY-NC
4741 COMPOUND_NAME: Fluquinconazole
4742 RETENTION_TIME: 7.093534 4742 RETENTION_TIME: 7.093534
4743 PRECURSOR_MZ: 376.0173 4743 PRECURSOR_MZ: 376.0173
4744 ADDUCT: [M+H]+ 4744 ADDUCT: [M+H]+
4745 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4745 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4746 NUM PEAKS: 22 4746 NUM PEAKS: 22
4747 108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" 4747 108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
4748 123.99523 983397.0 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 4748 123.99523 983397.0 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
4749 126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" 4749 126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
4750 158.97679 294325.0 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" 4750 158.97679 294325.0 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
4751 163.03033 1264696.0 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" 4751 163.03033 1264696.0 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True"
4752 181.04097 120423.0 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" 4752 181.04097 120423.0 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
4753 195.05714 105799.0 4753 195.05714 105799.0
4754 243.01224 134077.0 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" 4754 243.01224 134077.0 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
4755 244.01985 783328.0 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" 4755 244.01985 783328.0 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
4756 251.97818 94741.0 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" 4756 251.97818 94741.0 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
4757 272.01474 3792436.0 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" 4757 272.01474 3792436.0 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
4758 278.98978 1325774.0 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" 4758 278.98978 1325774.0 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True"
4759 279.97287 100928.0 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" 4759 279.97287 100928.0 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True"
4760 287.02576 171499.0 4760 287.02576 171499.0
4761 306.98392 7738432.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" 4761 306.98392 7738432.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
4762 313.02911 148350.0 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" 4762 313.02911 148350.0 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
4763 314.03632 96754.0 4763 314.03632 96754.0
4764 324.99539 291864.0 4764 324.99539 291864.0
4765 331.97888 91552.0 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" 4765 331.97888 91552.0 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True"
4766 339.01056 449848.0 4766 339.01056 449848.0
4767 349.00613 731296.0 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" 4767 349.00613 731296.0 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
4768 349.98984 271485.0 4768 349.98984 271485.0
4769 4769
4770 COMPOUND_NAME: Flutriafol
4770 SCANNUMBER: 1408 4771 SCANNUMBER: 1408
4771 IONMODE: positive 4772 IONMODE: positive
4772 SPECTRUMTYPE: Centroid 4773 SPECTRUMTYPE: Centroid
4773 FORMULA: C16H13N3OF2 4774 FORMULA: C16H13N3OF2
4774 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N 4775 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
4775 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O 4776 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
4776 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4777 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4777 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4778 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4778 IONIZATION: ESI+ 4779 IONIZATION: ESI+
4779 LICENSE: CC BY-NC 4780 LICENSE: CC BY-NC
4780 COMPOUND_NAME: Flutriafol
4781 RETENTION_TIME: 5.240544 4781 RETENTION_TIME: 5.240544
4782 PRECURSOR_MZ: 302.1111 4782 PRECURSOR_MZ: 302.1111
4783 ADDUCT: [M+H]+ 4783 ADDUCT: [M+H]+
4784 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4784 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4785 NUM PEAKS: 11 4785 NUM PEAKS: 11
4786 109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" 4786 109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
4787 113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" 4787 113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
4788 123.02199 197823.0 4788 123.02199 197823.0
4789 123.02419 14667272.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" 4789 123.02419 14667272.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
4790 123.03517 2231147.0 4790 123.03517 2231147.0
4791 137.03973 187845.0 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" 4791 137.03973 187845.0 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True"
4792 165.06996 216662.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 4792 165.06996 216662.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
4793 194.05283 196543.0 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" 4793 194.05283 196543.0 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False"
4794 195.06081 577107.0 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" 4794 195.06081 577107.0 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True"
4795 214.05884 311976.0 4795 214.05884 311976.0
4796 215.0668 353163.0 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" 4796 215.0668 353163.0 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"
4797 4797
4798 COMPOUND_NAME: Fuberidazole
4798 SCANNUMBER: 1202 4799 SCANNUMBER: 1202
4799 IONMODE: positive 4800 IONMODE: positive
4800 SPECTRUMTYPE: Centroid 4801 SPECTRUMTYPE: Centroid
4801 FORMULA: C11H8N2O 4802 FORMULA: C11H8N2O
4802 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N 4803 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
4803 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 4804 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
4804 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4805 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4805 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4806 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4806 IONIZATION: ESI+ 4807 IONIZATION: ESI+
4807 LICENSE: CC BY-NC 4808 LICENSE: CC BY-NC
4808 COMPOUND_NAME: Fuberidazole
4809 RETENTION_TIME: 2.456748 4809 RETENTION_TIME: 2.456748
4810 PRECURSOR_MZ: 185.0715 4810 PRECURSOR_MZ: 185.0715
4811 ADDUCT: [M+H]+ 4811 ADDUCT: [M+H]+
4812 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4812 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4813 NUM PEAKS: 15 4813 NUM PEAKS: 15
4814 92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 4814 92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
4815 103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 4815 103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
4816 118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" 4816 118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
4817 119.06059 1561269.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" 4817 119.06059 1561269.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
4818 128.04956 416024.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" 4818 128.04956 416024.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
4819 129.04501 934098.0 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" 4819 129.04501 934098.0 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
4820 129.05762 1711080.0 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" 4820 129.05762 1711080.0 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False"
4821 130.06528 5627980.0 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" 4821 130.06528 5627980.0 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True"
4822 131.06062 2006719.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" 4822 131.06062 2006719.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
4823 142.05298 1703655.0 4823 142.05298 1703655.0
4824 143.06068 769483.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" 4824 143.06068 769483.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
4825 155.06064 2222038.0 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" 4825 155.06064 2222038.0 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True"
4826 156.06877 35950644.0 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" 4826 156.06877 35950644.0 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False"
4827 157.07619 39653584.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" 4827 157.07619 39653584.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True"
4828 185.0714 6790632.0 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" 4828 185.0714 6790632.0 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"
4829 4829
4830 COMPOUND_NAME: Cyproconazole_1
4830 SCANNUMBER: 1619 4831 SCANNUMBER: 1619
4831 IONMODE: positive 4832 IONMODE: positive
4832 SPECTRUMTYPE: Centroid 4833 SPECTRUMTYPE: Centroid
4833 FORMULA: C15H18N3OCl 4834 FORMULA: C15H18N3OCl
4834 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N 4835 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
4835 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 4836 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
4836 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4837 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4837 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4838 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4838 IONIZATION: ESI+ 4839 IONIZATION: ESI+
4839 LICENSE: CC BY-NC 4840 LICENSE: CC BY-NC
4840 COMPOUND_NAME: Cyproconazole_1
4841 RETENTION_TIME: 6.138374 4841 RETENTION_TIME: 6.138374
4842 PRECURSOR_MZ: 292.122 4842 PRECURSOR_MZ: 292.122
4843 ADDUCT: [M+H]+ 4843 ADDUCT: [M+H]+
4844 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4844 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4845 NUM PEAKS: 4 4845 NUM PEAKS: 4
4846 89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 4846 89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
4847 125.01532 6537308.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 4847 125.01532 6537308.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
4848 138.99483 329090.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 4848 138.99483 329090.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
4849 139.00581 166501.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 4849 139.00581 166501.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
4850 4850
4851 COMPOUND_NAME: Cyproconazole_2
4851 SCANNUMBER: 1786 4852 SCANNUMBER: 1786
4852 IONMODE: positive 4853 IONMODE: positive
4853 SPECTRUMTYPE: Centroid 4854 SPECTRUMTYPE: Centroid
4854 FORMULA: C15H18N3OCl 4855 FORMULA: C15H18N3OCl
4855 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N 4856 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
4856 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 4857 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
4857 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4858 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4858 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4859 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4859 IONIZATION: ESI+ 4860 IONIZATION: ESI+
4860 LICENSE: CC BY-NC 4861 LICENSE: CC BY-NC
4861 COMPOUND_NAME: Cyproconazole_2
4862 RETENTION_TIME: 6.36811 4862 RETENTION_TIME: 6.36811
4863 PRECURSOR_MZ: 292.1225 4863 PRECURSOR_MZ: 292.1225
4864 ADDUCT: [M+H]+ 4864 ADDUCT: [M+H]+
4865 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4865 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4866 NUM PEAKS: 4 4866 NUM PEAKS: 4
4867 89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 4867 89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
4868 125.01532 8553550.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 4868 125.01532 8553550.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
4869 138.99483 403028.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 4869 138.99483 403028.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
4870 139.00581 198856.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 4870 139.00581 198856.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
4871 4871
4872 COMPOUND_NAME: Diclobutrazol
4872 SCANNUMBER: 2657 4873 SCANNUMBER: 2657
4873 IONMODE: positive 4874 IONMODE: positive
4874 SPECTRUMTYPE: Centroid 4875 SPECTRUMTYPE: Centroid
4875 FORMULA: C15H19N3OCl2 4876 FORMULA: C15H19N3OCl2
4876 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N 4877 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
4877 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 4878 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
4878 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4879 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4880 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4880 IONIZATION: ESI+ 4881 IONIZATION: ESI+
4881 LICENSE: CC BY-NC 4882 LICENSE: CC BY-NC
4882 COMPOUND_NAME: Diclobutrazol
4883 RETENTION_TIME: 6.830443 4883 RETENTION_TIME: 6.830443
4884 PRECURSOR_MZ: 328.0983 4884 PRECURSOR_MZ: 328.0983
4885 ADDUCT: [M+H]+ 4885 ADDUCT: [M+H]+
4886 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4886 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4887 NUM PEAKS: 11 4887 NUM PEAKS: 11
4888 122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 4888 122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
4889 125.01532 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" 4889 125.01532 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
4890 137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 4890 137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
4891 158.97626 45675696.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 4891 158.97626 45675696.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
4892 164.03891 599051.0 4892 164.03891 599051.0
4893 172.9556 1689517.0 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" 4893 172.9556 1689517.0 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
4894 172.99223 1044544.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 4894 172.99223 1044544.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
4895 174.97104 486149.0 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" 4895 174.97104 486149.0 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
4896 186.97108 498843.0 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" 4896 186.97108 498843.0 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
4897 190.96622 746907.0 4897 190.96622 746907.0
4898 199.00793 579087.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" 4898 199.00793 579087.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
4899 4899
4900 COMPOUND_NAME: Difenoconazole
4900 SCANNUMBER: 4342 4901 SCANNUMBER: 4342
4901 IONMODE: positive 4902 IONMODE: positive
4902 SPECTRUMTYPE: Centroid 4903 SPECTRUMTYPE: Centroid
4903 FORMULA: C19H17N3O3Cl2 4904 FORMULA: C19H17N3O3Cl2
4904 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N 4905 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
4905 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl 4906 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
4906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4907 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4908 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4908 IONIZATION: ESI+ 4909 IONIZATION: ESI+
4909 LICENSE: CC BY-NC 4910 LICENSE: CC BY-NC
4910 COMPOUND_NAME: Difenoconazole
4911 RETENTION_TIME: 7.351549 4911 RETENTION_TIME: 7.351549
4912 PRECURSOR_MZ: 406.0727 4912 PRECURSOR_MZ: 406.0727
4913 ADDUCT: [M+H]+ 4913 ADDUCT: [M+H]+
4914 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4915 NUM PEAKS: 13 4915 NUM PEAKS: 13
4916 129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 4916 129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
4917 139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" 4917 139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
4918 141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 4918 141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
4919 152.06247 924840.0 4919 152.06247 924840.0
4920 153.07042 500230.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" 4920 153.07042 500230.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
4921 181.06517 598188.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 4921 181.06517 598188.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
4922 187.03149 1315167.0 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" 4922 187.03149 1315167.0 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
4923 188.03915 3752594.0 4923 188.03915 3752594.0
4924 215.02702 454036.0 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" 4924 215.02702 454036.0 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
4925 216.03418 363614.0 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" 4925 216.03418 363614.0 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
4926 223.00838 2665156.0 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" 4926 223.00838 2665156.0 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
4927 251.0031 32513990.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" 4927 251.0031 32513990.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True"
4928 264.98291 3756956.0 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" 4928 264.98291 3756956.0 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
4929 4929
4930 COMPOUND_NAME: Diniconazole
4930 SCANNUMBER: 3119 4931 SCANNUMBER: 3119
4931 IONMODE: positive 4932 IONMODE: positive
4932 SPECTRUMTYPE: Centroid 4933 SPECTRUMTYPE: Centroid
4933 FORMULA: C15H17N3OCl2 4934 FORMULA: C15H17N3OCl2
4934 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N 4935 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
4935 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 4936 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
4936 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4937 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4937 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 4938 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4938 IONIZATION: ESI+ 4939 IONIZATION: ESI+
4939 LICENSE: CC BY-NC 4940 LICENSE: CC BY-NC
4940 COMPOUND_NAME: Diniconazole
4941 RETENTION_TIME: 6.999194 4941 RETENTION_TIME: 6.999194
4942 PRECURSOR_MZ: 326.0832 4942 PRECURSOR_MZ: 326.0832
4943 ADDUCT: [M+H]+ 4943 ADDUCT: [M+H]+
4944 INSTRUMENT_TYPE: LC-ESI-Orbitrap 4944 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4945 NUM PEAKS: 52 4945 NUM PEAKS: 52
4946 87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" 4946 87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
4947 110.0716 52760.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" 4947 110.0716 52760.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True"
4948 123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 4948 123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
4949 136.00755 116731.0 4949 136.00755 116731.0
4950 137.01562 125799.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 4950 137.01562 125799.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
4951 141.07028 87788.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 4951 141.07028 87788.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
4952 143.08594 53581.0 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 4952 143.08594 53581.0 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
4953 145.0649 52799.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 4953 145.0649 52799.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
4954 148.08749 54447.0 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" 4954 148.08749 54447.0 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
4955 150.02344 61653.0 4955 150.02344 61653.0
4956 153.07042 57255.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" 4956 153.07042 57255.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
4957 154.07816 75541.0 4957 154.07816 75541.0
4958 158.97679 4013011.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 4958 158.97679 4013011.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
4959 162.0233 223821.0 4959 162.0233 223821.0
4960 164.03891 43958.0 4960 164.03891 43958.0
4961 165.01022 141964.0 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" 4961 165.01022 141964.0 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
4962 166.0183 79777.0 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" 4962 166.0183 79777.0 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
4963 169.10155 324107.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 4963 169.10155 324107.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
4964 170.97658 348553.0 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" 4964 170.97658 348553.0 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True"
4965 172.95621 929271.0 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" 4965 172.95621 929271.0 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
4966 172.96719 160833.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 4966 172.96719 160833.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
4967 172.99223 196389.0 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" 4967 172.99223 196389.0 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True"
4968 175.0313 83110.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 4968 175.0313 83110.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
4969 176.03931 389366.0 4969 176.03931 389366.0
4970 179.02609 125863.0 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" 4970 179.02609 125863.0 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
4971 180.03384 98155.0 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" 4971 180.03384 98155.0 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
4972 182.07175 55824.0 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" 4972 182.07175 55824.0 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
4973 182.97643 126111.0 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" 4973 182.97643 126111.0 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True"
4974 184.99236 46623.0 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" 4974 184.99236 46623.0 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True"
4975 185.98766 43685.0 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" 4975 185.98766 43685.0 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True"
4976 189.0215 81465.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" 4976 189.0215 81465.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
4977 189.04662 463062.0 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" 4977 189.04662 463062.0 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
4978 190.02985 105876.0 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" 4978 190.02985 105876.0 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
4979 191.02502 124599.0 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" 4979 191.02502 124599.0 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
4980 193.04185 237565.0 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" 4980 193.04185 237565.0 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
4981 196.99208 133380.0 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" 4981 196.99208 133380.0 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
4982 203.03725 47288.0 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" 4982 203.03725 47288.0 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
4983 203.06287 40626.0 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" 4983 203.06287 40626.0 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True"
4984 204.07076 337511.0 4984 204.07076 337511.0
4985 205.01678 42726.0 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" 4985 205.01678 42726.0 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
4986 207.0574 131489.0 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" 4986 207.0574 131489.0 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
4987 209.9998 62865.0 4987 209.9998 62865.0
4988 216.03247 187324.0 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" 4988 216.03247 187324.0 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True"
4989 217.0407 287524.0 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" 4989 217.0407 287524.0 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
4990 224.01547 69804.0 4990 224.01547 69804.0
4991 230.04839 54464.0 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" 4991 230.04839 54464.0 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
4992 234.04297 67828.0 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" 4992 234.04297 67828.0 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True"
4993 240.0096 86885.0 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" 4993 240.0096 86885.0 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
4994 252.00932 126391.0 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" 4994 252.00932 126391.0 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True"
4995 264.0097 43206.0 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" 4995 264.0097 43206.0 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
4996 270.01987 48934.0 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" 4996 270.01987 48934.0 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True"
4997 278.02554 102202.0 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" 4997 278.02554 102202.0 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"
4998 4998
4999 COMPOUND_NAME: Epoxiconazole
4999 SCANNUMBER: 3124 5000 SCANNUMBER: 3124
5000 IONMODE: positive 5001 IONMODE: positive
5001 SPECTRUMTYPE: Centroid 5002 SPECTRUMTYPE: Centroid
5002 FORMULA: C17H13N3OClF 5003 FORMULA: C17H13N3OClF
5003 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N 5004 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
5004 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl 5005 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
5005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5007 IONIZATION: ESI+ 5008 IONIZATION: ESI+
5008 LICENSE: CC BY-NC 5009 LICENSE: CC BY-NC
5009 COMPOUND_NAME: Epoxiconazole
5010 RETENTION_TIME: 6.999194 5010 RETENTION_TIME: 6.999194
5011 PRECURSOR_MZ: 330.0806 5011 PRECURSOR_MZ: 330.0806
5012 ADDUCT: [M+H]+ 5012 ADDUCT: [M+H]+
5013 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5013 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5014 NUM PEAKS: 12 5014 NUM PEAKS: 12
5015 91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5015 91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5016 101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" 5016 101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
5017 113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 5017 113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
5018 113.04023 604178.0 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" 5018 113.04023 604178.0 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
5019 119.04978 1591248.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" 5019 119.04978 1591248.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
5020 121.04307 362239.0 5020 121.04307 362239.0
5021 121.04521 27069946.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" 5021 121.04521 27069946.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
5022 123.02455 5942544.0 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" 5022 123.02455 5942544.0 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
5023 123.03517 2030362.0 5023 123.03517 2030362.0
5024 129.04501 7068444.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" 5024 129.04501 7068444.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
5025 138.99483 468356.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 5025 138.99483 468356.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
5026 141.01048 1219612.0 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" 5026 141.01048 1219612.0 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
5027 5027
5028 COMPOUND_NAME: Etaconazole
5028 SCANNUMBER: 2581 5029 SCANNUMBER: 2581
5029 IONMODE: positive 5030 IONMODE: positive
5030 SPECTRUMTYPE: Centroid 5031 SPECTRUMTYPE: Centroid
5031 FORMULA: C14H15N3O2Cl2 5032 FORMULA: C14H15N3O2Cl2
5032 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N 5033 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
5033 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl 5034 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5034 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5035 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5035 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5036 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5036 IONIZATION: ESI+ 5037 IONIZATION: ESI+
5037 LICENSE: CC BY-NC 5038 LICENSE: CC BY-NC
5038 COMPOUND_NAME: Etaconazole
5039 RETENTION_TIME: 6.802904 5039 RETENTION_TIME: 6.802904
5040 PRECURSOR_MZ: 328.0626 5040 PRECURSOR_MZ: 328.0626
5041 ADDUCT: [M+H]+ 5041 ADDUCT: [M+H]+
5042 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5042 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5043 NUM PEAKS: 10 5043 NUM PEAKS: 10
5044 122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5044 122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5045 125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 5045 125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
5046 137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 5046 137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5047 158.97626 39434140.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 5047 158.97626 39434140.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5048 164.03891 610435.0 5048 164.03891 610435.0
5049 172.9556 1469728.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" 5049 172.9556 1469728.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
5050 172.99223 970218.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 5050 172.99223 970218.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
5051 174.97166 597883.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" 5051 174.97166 597883.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
5052 190.96622 527039.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" 5052 190.96622 527039.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
5053 199.00793 567443.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" 5053 199.00793 567443.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
5054 5054
5055 COMPOUND_NAME: Ethirimol
5055 SCANNUMBER: 1043 5056 SCANNUMBER: 1043
5056 IONMODE: positive 5057 IONMODE: positive
5057 SPECTRUMTYPE: Centroid 5058 SPECTRUMTYPE: Centroid
5058 FORMULA: C11H19N3O 5059 FORMULA: C11H19N3O
5059 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N 5060 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
5060 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C 5061 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
5061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5062 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5063 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5063 IONIZATION: ESI+ 5064 IONIZATION: ESI+
5064 LICENSE: CC BY-NC 5065 LICENSE: CC BY-NC
5065 COMPOUND_NAME: Ethirimol
5066 RETENTION_TIME: 2.246086 5066 RETENTION_TIME: 2.246086
5067 PRECURSOR_MZ: 210.1608 5067 PRECURSOR_MZ: 210.1608
5068 ADDUCT: [M+H]+ 5068 ADDUCT: [M+H]+
5069 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5070 NUM PEAKS: 32 5070 NUM PEAKS: 32
5071 93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" 5071 93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
5072 95.06072 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" 5072 95.06072 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
5073 95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" 5073 95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
5074 96.0446 781962.0 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" 5074 96.0446 781962.0 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
5075 97.03999 1008744.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" 5075 97.03999 1008744.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
5076 98.06031 16588468.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" 5076 98.06031 16588468.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True"
5077 105.07019 215544.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 5077 105.07019 215544.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5078 107.07314 1858556.0 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" 5078 107.07314 1858556.0 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
5079 109.0761 345145.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" 5079 109.0761 345145.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
5080 110.06044 242964.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" 5080 110.06044 242964.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True"
5081 110.0716 341679.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" 5081 110.0716 341679.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True"
5082 110.09671 170712.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" 5082 110.09671 170712.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
5083 111.07922 353713.0 5083 111.07922 353713.0
5084 112.11221 261603.0 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" 5084 112.11221 261603.0 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
5085 114.06642 269861.0 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" 5085 114.06642 269861.0 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
5086 120.081 391118.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" 5086 120.081 391118.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
5087 122.07138 761007.0 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" 5087 122.07138 761007.0 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True"
5088 122.08405 230087.0 5088 122.08405 230087.0
5089 122.09672 693029.0 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" 5089 122.09672 693029.0 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
5090 123.05569 456004.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" 5090 123.05569 456004.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
5091 124.06344 347297.0 5091 124.06344 347297.0
5092 138.06627 3057256.0 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" 5092 138.06627 3057256.0 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True"
5093 139.07446 2046408.0 5093 139.07446 2046408.0
5094 140.10709 14705233.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" 5094 140.10709 14705233.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
5095 150.10286 1256237.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" 5095 150.10286 1256237.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
5096 152.08211 570565.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" 5096 152.08211 570565.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
5097 165.10242 2897067.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" 5097 165.10242 2897067.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True"
5098 166.09755 407251.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" 5098 166.09755 407251.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True"
5099 167.10577 1091732.0 5099 167.10577 1091732.0
5100 182.12912 2661313.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" 5100 182.12912 2661313.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
5101 193.13402 1554662.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" 5101 193.13402 1554662.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
5102 210.15997 2414378.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" 5102 210.15997 2414378.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
5103 5103
5104 COMPOUND_NAME: Hexaconazole
5104 SCANNUMBER: 2543 5105 SCANNUMBER: 2543
5105 IONMODE: positive 5106 IONMODE: positive
5106 SPECTRUMTYPE: Centroid 5107 SPECTRUMTYPE: Centroid
5107 FORMULA: C14H17N3OCl2 5108 FORMULA: C14H17N3OCl2
5108 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N 5109 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
5109 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O 5110 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
5110 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5111 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5111 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5112 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5112 IONIZATION: ESI+ 5113 IONIZATION: ESI+
5113 LICENSE: CC BY-NC 5114 LICENSE: CC BY-NC
5114 COMPOUND_NAME: Hexaconazole
5115 RETENTION_TIME: 6.793731 5115 RETENTION_TIME: 6.793731
5116 PRECURSOR_MZ: 314.0833 5116 PRECURSOR_MZ: 314.0833
5117 ADDUCT: [M+H]+ 5117 ADDUCT: [M+H]+
5118 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5118 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5119 NUM PEAKS: 16 5119 NUM PEAKS: 16
5120 115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5120 115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5121 123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5121 123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5122 125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 5122 125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
5123 129.01041 156034.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 5123 129.01041 156034.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
5124 136.00755 162737.0 5124 136.00755 162737.0
5125 139.00626 458884.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" 5125 139.00626 458884.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
5126 146.97656 554008.0 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" 5126 146.97656 554008.0 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
5127 149.01559 424582.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 5127 149.01559 424582.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
5128 150.02344 1003022.0 5128 150.02344 1003022.0
5129 153.01047 351412.0 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" 5129 153.01047 351412.0 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
5130 158.97679 7629371.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 5130 158.97679 7629371.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5131 170.97658 545468.0 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" 5131 170.97658 545468.0 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True"
5132 172.99223 112377.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 5132 172.99223 112377.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
5133 174.97166 740773.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" 5133 174.97166 740773.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
5134 184.99236 690533.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" 5134 184.99236 690533.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
5135 188.98734 151249.0 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" 5135 188.98734 151249.0 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
5136 5136
5137 COMPOUND_NAME: Ipconazole
5137 SCANNUMBER: 3476 5138 SCANNUMBER: 3476
5138 IONMODE: positive 5139 IONMODE: positive
5139 SPECTRUMTYPE: Centroid 5140 SPECTRUMTYPE: Centroid
5140 FORMULA: C18H24N3OCl 5141 FORMULA: C18H24N3OCl
5141 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N 5142 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
5142 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C 5143 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
5143 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5144 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5145 IONIZATION: ESI+ 5146 IONIZATION: ESI+
5146 LICENSE: CC BY-NC 5147 LICENSE: CC BY-NC
5147 COMPOUND_NAME: Ipconazole
5148 RETENTION_TIME: 7.112235 5148 RETENTION_TIME: 7.112235
5149 PRECURSOR_MZ: 334.1694 5149 PRECURSOR_MZ: 334.1694
5150 ADDUCT: [M+H]+ 5150 ADDUCT: [M+H]+
5151 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5151 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5152 NUM PEAKS: 18 5152 NUM PEAKS: 18
5153 89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5153 89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5154 95.08585 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" 5154 95.08585 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
5155 109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" 5155 109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
5156 115.05463 110112.0 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" 5156 115.05463 110112.0 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
5157 116.06245 125067.0 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" 5157 116.06245 125067.0 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
5158 125.01532 7756546.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 5158 125.01532 7756546.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5159 128.06239 168573.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" 5159 128.06239 168573.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
5160 130.078 83461.0 5160 130.078 83461.0
5161 139.03134 219182.0 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 5161 139.03134 219182.0 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5162 142.07797 176298.0 5162 142.07797 176298.0
5163 149.01559 120448.0 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" 5163 149.01559 120448.0 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True"
5164 151.03107 544953.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 5164 151.03107 544953.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5165 155.06064 99629.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 5165 155.06064 99629.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
5166 156.09335 164234.0 5166 156.09335 164234.0
5167 163.0309 672001.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" 5167 163.0309 672001.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
5168 165.04663 173374.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" 5168 165.04663 173374.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
5169 177.04655 269267.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" 5169 177.04655 269267.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True"
5170 191.06258 291856.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" 5170 191.06258 291856.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"
5171 5171
5172 COMPOUND_NAME: Metconazole
5172 SCANNUMBER: 3161 5173 SCANNUMBER: 3161
5173 IONMODE: positive 5174 IONMODE: positive
5174 SPECTRUMTYPE: Centroid 5175 SPECTRUMTYPE: Centroid
5175 FORMULA: C17H22N3OCl 5176 FORMULA: C17H22N3OCl
5176 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N 5177 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
5177 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl 5178 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
5178 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5179 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5180 IONIZATION: ESI+ 5181 IONIZATION: ESI+
5181 LICENSE: CC BY-NC 5182 LICENSE: CC BY-NC
5182 COMPOUND_NAME: Metconazole
5183 RETENTION_TIME: 7.017605 5183 RETENTION_TIME: 7.017605
5184 PRECURSOR_MZ: 320.1538 5184 PRECURSOR_MZ: 320.1538
5185 ADDUCT: [M+H]+ 5185 ADDUCT: [M+H]+
5186 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5186 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5187 NUM PEAKS: 13 5187 NUM PEAKS: 13
5188 95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" 5188 95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
5189 107.08563 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" 5189 107.08563 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
5190 125.01532 7873925.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 5190 125.01532 7873925.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5191 128.06239 109318.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" 5191 128.06239 109318.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
5192 139.0309 414801.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 5192 139.0309 414801.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5193 141.07028 83342.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 5193 141.07028 83342.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5194 142.07797 413140.0 5194 142.07797 413140.0
5195 151.03107 437268.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 5195 151.03107 437268.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5196 156.09335 90865.0 5196 156.09335 90865.0
5197 163.0309 398692.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" 5197 163.0309 398692.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
5198 165.04663 82686.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" 5198 165.04663 82686.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
5199 177.04655 645875.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" 5199 177.04655 645875.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True"
5200 191.06258 194319.0 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" 5200 191.06258 194319.0 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"
5201 5201
5202 COMPOUND_NAME: Nuarimol
5202 SCANNUMBER: 1883 5203 SCANNUMBER: 1883
5203 IONMODE: positive 5204 IONMODE: positive
5204 SPECTRUMTYPE: Centroid 5205 SPECTRUMTYPE: Centroid
5205 FORMULA: C17H12N2OClF 5206 FORMULA: C17H12N2OClF
5206 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N 5207 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
5207 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O 5208 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5209 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5210 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5210 IONIZATION: ESI+ 5211 IONIZATION: ESI+
5211 LICENSE: CC BY-NC 5212 LICENSE: CC BY-NC
5212 COMPOUND_NAME: Nuarimol
5213 RETENTION_TIME: 6.452959 5213 RETENTION_TIME: 6.452959
5214 PRECURSOR_MZ: 315.0705 5214 PRECURSOR_MZ: 315.0705
5215 ADDUCT: [M+H]+ 5215 ADDUCT: [M+H]+
5216 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5217 NUM PEAKS: 59 5217 NUM PEAKS: 59
5218 113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" 5218 113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
5219 123.02419 689099.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" 5219 123.02419 689099.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
5220 123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" 5220 123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
5221 128.04956 14564.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 5221 128.04956 14564.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
5222 129.01041 14843.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 5222 129.01041 14843.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
5223 133.0451 22041.0 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" 5223 133.0451 22041.0 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
5224 138.99483 1332636.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 5224 138.99483 1332636.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
5225 139.00581 94456.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 5225 139.00581 94456.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
5226 140.02657 19300.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" 5226 140.02657 19300.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
5227 146.06032 14189.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 5227 146.06032 14189.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
5228 148.05606 39683.0 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" 5228 148.05606 39683.0 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
5229 149.01559 14981.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" 5229 149.01559 14981.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
5230 155.06064 19858.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 5230 155.06064 19858.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
5231 156.06824 55221.0 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" 5231 156.06824 55221.0 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
5232 157.07619 36997.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" 5232 157.07619 36997.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
5233 164.0265 18608.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" 5233 164.0265 18608.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
5234 175.06673 21221.0 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" 5234 175.06673 21221.0 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
5235 176.05058 19072.0 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" 5235 176.05058 19072.0 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True"
5236 177.06996 49682.0 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 5236 177.06996 49682.0 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
5237 183.0555 30209.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" 5237 183.0555 30209.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
5238 183.06081 88118.0 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" 5238 183.06081 88118.0 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True"
5239 184.06332 19768.0 5239 184.06332 19768.0
5240 184.06868 59202.0 5240 184.06868 59202.0
5241 196.06854 97299.0 5241 196.06854 97299.0
5242 197.07671 61139.0 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" 5242 197.07671 61139.0 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True"
5243 203.0621 35166.0 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" 5243 203.0621 35166.0 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True"
5244 204.06998 19803.0 5244 204.06998 19803.0
5245 204.08092 49291.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" 5245 204.08092 49291.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
5246 205.06487 29754.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" 5246 205.06487 29754.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
5247 207.06059 882384.0 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" 5247 207.06059 882384.0 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True"
5248 208.0686 634275.0 5248 208.0686 634275.0
5249 209.07669 25592.0 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" 5249 209.07669 25592.0 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True"
5250 217.0218 165488.0 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" 5250 217.0218 165488.0 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
5251 219.03754 41019.0 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" 5251 219.03754 41019.0 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True"
5252 222.07198 384808.0 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" 5252 222.07198 384808.0 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
5253 223.03162 30017.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" 5253 223.03162 30017.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
5254 223.0799 43854.0 5254 223.0799 43854.0
5255 224.08748 416242.0 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" 5255 224.08748 416242.0 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True"
5256 225.07111 247098.0 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" 5256 225.07111 247098.0 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True"
5257 225.09467 22048.0 5257 225.09467 22048.0
5258 231.03761 14704.0 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" 5258 231.03761 14704.0 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True"
5259 232.07594 99246.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" 5259 232.07594 99246.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
5260 234.07179 197210.0 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" 5260 234.07179 197210.0 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True"
5261 235.032 192527.0 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" 5261 235.032 192527.0 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
5262 235.05521 28642.0 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" 5262 235.05521 28642.0 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
5263 235.07939 264307.0 5263 235.07939 264307.0
5264 236.06332 486776.0 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" 5264 236.06332 486776.0 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False"
5265 242.08463 14147.0 5265 242.08463 14147.0
5266 243.03766 1030291.0 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" 5266 243.03766 1030291.0 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True"
5267 250.06654 105369.0 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" 5267 250.06654 105369.0 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True"
5268 251.07462 143926.0 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" 5268 251.07462 143926.0 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False"
5269 251.0981 73184.0 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" 5269 251.0981 73184.0 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True"
5270 252.08234 1413294.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" 5270 252.08234 1413294.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True"
5271 260.06421 35847.0 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" 5271 260.06421 35847.0 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True"
5272 261.08243 111553.0 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" 5272 261.08243 111553.0 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True"
5273 262.0907 121243.0 5273 262.0907 121243.0
5274 263.09796 32958.0 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" 5274 263.09796 32958.0 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True"
5275 269.04013 16405.0 5275 269.04013 16405.0
5276 270.04846 16960.0 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" 5276 270.04846 16960.0 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"
5277 5277
5278 COMPOUND_NAME: Paclobutrazol
5278 SCANNUMBER: 1764 5279 SCANNUMBER: 1764
5279 IONMODE: positive 5280 IONMODE: positive
5280 SPECTRUMTYPE: Centroid 5281 SPECTRUMTYPE: Centroid
5281 FORMULA: C15H20N3OCl 5282 FORMULA: C15H20N3OCl
5282 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N 5283 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
5283 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl 5284 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
5284 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5285 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5285 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5286 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5286 IONIZATION: ESI+ 5287 IONIZATION: ESI+
5287 LICENSE: CC BY-NC 5288 LICENSE: CC BY-NC
5288 COMPOUND_NAME: Paclobutrazol
5289 RETENTION_TIME: 6.358851 5289 RETENTION_TIME: 6.358851
5290 PRECURSOR_MZ: 294.1362 5290 PRECURSOR_MZ: 294.1362
5291 ADDUCT: [M+H]+ 5291 ADDUCT: [M+H]+
5292 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5292 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5293 NUM PEAKS: 22 5293 NUM PEAKS: 22
5294 87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" 5294 87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
5295 89.03882 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5295 89.03882 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5296 91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5296 91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5297 95.04928 72012.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 5297 95.04928 72012.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
5298 102.04659 60868.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 5298 102.04659 60868.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
5299 103.05439 512214.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 5299 103.05439 512214.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
5300 113.0154 191248.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 5300 113.0154 191248.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
5301 115.0543 61507.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5301 115.0543 61507.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5302 116.06211 61856.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 5302 116.06211 61856.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5303 125.01532 6037114.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 5303 125.01532 6037114.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5304 126.01882 85997.0 5304 126.01882 85997.0
5305 127.01254 4019573.0 5305 127.01254 4019573.0
5306 129.07021 226797.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 5306 129.07021 226797.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5307 130.078 602958.0 5307 130.078 602958.0
5308 137.01562 331896.0 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" 5308 137.01562 331896.0 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True"
5309 139.0309 780894.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 5309 139.0309 780894.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5310 140.99162 137268.0 5310 140.99162 137268.0
5311 141.00285 65567.0 5311 141.00285 65567.0
5312 141.01048 108664.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 5312 141.01048 108664.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5313 151.03107 202825.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 5313 151.03107 202825.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5314 165.04663 986782.0 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" 5314 165.04663 986782.0 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
5315 173.50876 86407.0 5315 173.50876 86407.0
5316 5316
5317 COMPOUND_NAME: Penconazole
5317 SCANNUMBER: 2459 5318 SCANNUMBER: 2459
5318 IONMODE: positive 5319 IONMODE: positive
5319 SPECTRUMTYPE: Centroid 5320 SPECTRUMTYPE: Centroid
5320 FORMULA: C13H15N3Cl2 5321 FORMULA: C13H15N3Cl2
5321 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N 5322 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
5322 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 5323 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
5323 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5324 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5325 IONIZATION: ESI+ 5326 IONIZATION: ESI+
5326 LICENSE: CC BY-NC 5327 LICENSE: CC BY-NC
5327 COMPOUND_NAME: Penconazole
5328 RETENTION_TIME: 6.747501 5328 RETENTION_TIME: 6.747501
5329 PRECURSOR_MZ: 284.0724 5329 PRECURSOR_MZ: 284.0724
5330 ADDUCT: [M+H]+ 5330 ADDUCT: [M+H]+
5331 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5331 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5332 NUM PEAKS: 5 5332 NUM PEAKS: 5
5333 102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 5333 102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
5334 122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5334 122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5335 137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 5335 137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5336 158.97626 62049868.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 5336 158.97626 62049868.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5337 172.99223 3885430.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 5337 172.99223 3885430.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
5338 5338
5339 COMPOUND_NAME: Propiconazole
5339 SCANNUMBER: 3131 5340 SCANNUMBER: 3131
5340 IONMODE: positive 5341 IONMODE: positive
5341 SPECTRUMTYPE: Centroid 5342 SPECTRUMTYPE: Centroid
5342 FORMULA: C15H17N3O2Cl2 5343 FORMULA: C15H17N3O2Cl2
5343 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N 5344 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
5344 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl 5345 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5346 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5347 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5347 IONIZATION: ESI+ 5348 IONIZATION: ESI+
5348 LICENSE: CC BY-NC 5349 LICENSE: CC BY-NC
5349 COMPOUND_NAME: Propiconazole
5350 RETENTION_TIME: 6.999194 5350 RETENTION_TIME: 6.999194
5351 PRECURSOR_MZ: 342.0777 5351 PRECURSOR_MZ: 342.0777
5352 ADDUCT: [M+H]+ 5352 ADDUCT: [M+H]+
5353 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5353 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5354 NUM PEAKS: 5 5354 NUM PEAKS: 5
5355 122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 5355 122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
5356 158.97626 24240670.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 5356 158.97626 24240670.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5357 172.9556 1323126.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" 5357 172.9556 1323126.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
5358 186.97108 391981.0 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" 5358 186.97108 391981.0 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
5359 190.96622 431621.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" 5359 190.96622 431621.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
5360 5360
5361 COMPOUND_NAME: Tebuconazole
5361 SCANNUMBER: 2993 5362 SCANNUMBER: 2993
5362 IONMODE: positive 5363 IONMODE: positive
5363 SPECTRUMTYPE: Centroid 5364 SPECTRUMTYPE: Centroid
5364 FORMULA: C16H22N3OCl 5365 FORMULA: C16H22N3OCl
5365 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N 5366 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
5366 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O 5367 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
5367 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5368 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5368 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5369 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5369 IONIZATION: ESI+ 5370 IONIZATION: ESI+
5370 LICENSE: CC BY-NC 5371 LICENSE: CC BY-NC
5371 COMPOUND_NAME: Tebuconazole
5372 RETENTION_TIME: 6.933391 5372 RETENTION_TIME: 6.933391
5373 PRECURSOR_MZ: 308.1532 5373 PRECURSOR_MZ: 308.1532
5374 ADDUCT: [M+H]+ 5374 ADDUCT: [M+H]+
5375 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5375 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5376 NUM PEAKS: 15 5376 NUM PEAKS: 15
5377 89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5377 89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5378 103.05439 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 5378 103.05439 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
5379 115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5379 115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5380 116.06211 1104744.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 5380 116.06211 1104744.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
5381 125.01532 7312966.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 5381 125.01532 7312966.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5382 129.07021 192428.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 5382 129.07021 192428.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
5383 130.078 394675.0 5383 130.078 394675.0
5384 133.06488 89665.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 5384 133.06488 89665.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
5385 137.01562 81241.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 5385 137.01562 81241.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
5386 139.0309 552019.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 5386 139.0309 552019.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
5387 143.06068 143813.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" 5387 143.06068 143813.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
5388 144.09352 109186.0 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" 5388 144.09352 109186.0 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
5389 151.03107 2225088.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 5389 151.03107 2225088.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
5390 165.04663 474739.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" 5390 165.04663 474739.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
5391 179.0621 93619.0 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" 5391 179.0621 93619.0 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
5392 5392
5393 COMPOUND_NAME: Tetraconazole
5393 SCANNUMBER: 1845 5394 SCANNUMBER: 1845
5394 IONMODE: positive 5395 IONMODE: positive
5395 SPECTRUMTYPE: Centroid 5396 SPECTRUMTYPE: Centroid
5396 FORMULA: C13H11N3OCl2F4 5397 FORMULA: C13H11N3OCl2F4
5397 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N 5398 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
5398 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F 5399 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
5399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5400 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5401 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5401 IONIZATION: ESI+ 5402 IONIZATION: ESI+
5402 LICENSE: CC BY-NC 5403 LICENSE: CC BY-NC
5403 COMPOUND_NAME: Tetraconazole
5404 RETENTION_TIME: 6.434036 5404 RETENTION_TIME: 6.434036
5405 PRECURSOR_MZ: 372.0302 5405 PRECURSOR_MZ: 372.0302
5406 ADDUCT: [M+H]+ 5406 ADDUCT: [M+H]+
5407 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5407 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5408 NUM PEAKS: 6 5408 NUM PEAKS: 6
5409 115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5409 115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5410 149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 5410 149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
5411 150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" 5411 150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
5412 158.97679 15780315.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 5412 158.97679 15780315.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
5413 176.96693 301907.0 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" 5413 176.96693 301907.0 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
5414 184.99236 249943.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" 5414 184.99236 249943.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
5415 5415
5416 COMPOUND_NAME: Triflumizole
5416 SCANNUMBER: 2640 5417 SCANNUMBER: 2640
5417 IONMODE: positive 5418 IONMODE: positive
5418 SPECTRUMTYPE: Centroid 5419 SPECTRUMTYPE: Centroid
5419 FORMULA: C15H15N3OClF3 5420 FORMULA: C15H15N3OClF3
5420 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N 5421 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
5421 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 5422 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
5422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5423 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5424 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5424 IONIZATION: ESI+ 5425 IONIZATION: ESI+
5425 LICENSE: CC BY-NC 5426 LICENSE: CC BY-NC
5426 COMPOUND_NAME: Triflumizole
5427 RETENTION_TIME: 6.821252 5427 RETENTION_TIME: 6.821252
5428 PRECURSOR_MZ: 346.094 5428 PRECURSOR_MZ: 346.094
5429 ADDUCT: [M+H]+ 5429 ADDUCT: [M+H]+
5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5431 NUM PEAKS: 2 5431 NUM PEAKS: 2
5432 278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" 5432 278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
5433 346.09351 955540.0 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" 5433 346.09351 955540.0 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"
5434 5434
5435 COMPOUND_NAME: Triticonazole
5435 SCANNUMBER: 2549 5436 SCANNUMBER: 2549
5436 IONMODE: positive 5437 IONMODE: positive
5437 SPECTRUMTYPE: Centroid 5438 SPECTRUMTYPE: Centroid
5438 FORMULA: C17H20N3OCl 5439 FORMULA: C17H20N3OCl
5439 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N 5440 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
5440 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C 5441 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
5441 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5442 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5442 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5443 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5443 IONIZATION: ESI+ 5444 IONIZATION: ESI+
5444 LICENSE: CC BY-NC 5445 LICENSE: CC BY-NC
5445 COMPOUND_NAME: Triticonazole
5446 RETENTION_TIME: 6.793731 5446 RETENTION_TIME: 6.793731
5447 PRECURSOR_MZ: 318.1369 5447 PRECURSOR_MZ: 318.1369
5448 ADDUCT: [M+H]+ 5448 ADDUCT: [M+H]+
5449 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5449 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5450 NUM PEAKS: 59 5450 NUM PEAKS: 59
5451 89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5451 89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5452 91.05464 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5452 91.05464 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5453 95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 5453 95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
5454 95.08585 78735.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" 5454 95.08585 78735.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
5455 105.04505 52373.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 5455 105.04505 52373.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
5456 105.07019 44975.0 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" 5456 105.07019 44975.0 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
5457 109.06509 75668.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 5457 109.06509 75668.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
5458 109.10148 51915.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" 5458 109.10148 51915.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
5459 113.01572 53023.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 5459 113.01572 53023.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
5460 115.05463 68376.0 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" 5460 115.05463 68376.0 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
5461 123.0806 45319.0 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" 5461 123.0806 45319.0 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
5462 124.08866 67815.0 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" 5462 124.08866 67815.0 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
5463 125.0157 4347652.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 5463 125.0157 4347652.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5464 127.01254 310325.0 5464 127.01254 310325.0
5465 128.06239 303332.0 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" 5465 128.06239 303332.0 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
5466 130.078 46406.0 5466 130.078 46406.0
5467 138.99483 44710.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 5467 138.99483 44710.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
5468 139.03134 105057.0 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" 5468 139.03134 105057.0 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True"
5469 141.0033 76537.0 5469 141.0033 76537.0
5470 141.01048 71845.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 5470 141.01048 71845.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
5471 141.07028 162099.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 5471 141.07028 162099.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
5472 142.07797 64263.0 5472 142.07797 64263.0
5473 145.0649 84426.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 5473 145.0649 84426.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
5474 149.01559 164192.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" 5474 149.01559 164192.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True"
5475 150.97079 108504.0 5475 150.97079 108504.0
5476 151.01263 78052.0 5476 151.01263 78052.0
5477 151.03107 81877.0 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" 5477 151.03107 81877.0 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True"
5478 152.0202 168874.0 5478 152.0202 168874.0
5479 152.06247 59642.0 5479 152.06247 59642.0
5480 153.06992 138585.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 5480 153.06992 138585.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
5481 154.07816 168480.0 5481 154.07816 168480.0
5482 155.00728 52088.0 5482 155.00728 52088.0
5483 155.06064 174636.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 5483 155.06064 174636.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
5484 155.07307 63253.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" 5484 155.07307 63253.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
5485 155.08603 105852.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" 5485 155.08603 105852.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
5486 156.09389 497246.0 5486 156.09389 497246.0
5487 160.97346 52002.0 5487 160.97346 52002.0
5488 161.97681 59631.0 5488 161.97681 59631.0
5489 162.0233 93274.0 5489 162.0233 93274.0
5490 162.97058 1449389.0 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" 5490 162.97058 1449389.0 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
5491 163.0309 743940.0 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" 5491 163.0309 743940.0 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True"
5492 165.04663 51233.0 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" 5492 165.04663 51233.0 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True"
5493 165.06996 567265.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 5493 165.06996 567265.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
5494 166.07343 191274.0 5494 166.07343 191274.0
5495 167.0768 126513.0 5495 167.0768 126513.0
5496 167.08606 45824.0 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" 5496 167.08606 45824.0 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
5497 174.97041 93433.0 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" 5497 174.97041 93433.0 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
5498 175.0313 553302.0 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" 5498 175.0313 553302.0 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True"
5499 176.03931 76155.0 5499 176.03931 76155.0
5500 177.04655 73758.0 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" 5500 177.04655 73758.0 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True"
5501 178.96568 128779.0 5501 178.96568 128779.0
5502 181.10179 157033.0 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" 5502 181.10179 157033.0 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
5503 185.07611 76498.0 5503 185.07611 76498.0
5504 188.98663 142622.0 5504 188.98663 142622.0
5505 189.04662 686868.0 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" 5505 189.04662 686868.0 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True"
5506 189.05568 66741.0 5506 189.05568 66741.0
5507 190.04179 48399.0 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" 5507 190.04179 48399.0 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True"
5508 191.06258 581232.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" 5508 191.06258 581232.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
5509 196.12456 74697.0 5509 196.12456 74697.0
5510 5510
5511 COMPOUND_NAME: Spinetoram L
5511 SCANNUMBER: 3229 5512 SCANNUMBER: 3229
5512 IONMODE: positive 5513 IONMODE: positive
5513 SPECTRUMTYPE: Centroid 5514 SPECTRUMTYPE: Centroid
5514 FORMULA: C43H69NO10 5515 FORMULA: C43H69NO10
5515 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N 5516 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
5516 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 5517 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
5517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5518 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5518 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5519 IONIZATION: ESI+ 5520 IONIZATION: ESI+
5520 LICENSE: CC BY-NC 5521 LICENSE: CC BY-NC
5521 COMPOUND_NAME: Spinetoram L
5522 RETENTION_TIME: 6.970665 5522 RETENTION_TIME: 6.970665
5523 PRECURSOR_MZ: 760.5021 5523 PRECURSOR_MZ: 760.5021
5524 ADDUCT: [M+H]+ 5524 ADDUCT: [M+H]+
5525 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5525 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5526 NUM PEAKS: 21 5526 NUM PEAKS: 21
5527 85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" 5527 85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
5528 87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" 5528 87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
5529 95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" 5529 95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
5530 97.06514 990457.0 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" 5530 97.06514 990457.0 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
5531 98.09655 3217928.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" 5531 98.09655 3217928.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
5532 99.04415 293676.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" 5532 99.04415 293676.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
5533 99.08067 604833.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" 5533 99.08067 604833.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
5534 101.06004 88798.0 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" 5534 101.06004 88798.0 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
5535 111.04435 94328.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" 5535 111.04435 94328.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
5536 115.0755 369305.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" 5536 115.0755 369305.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
5537 124.11241 164399.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" 5537 124.11241 164399.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
5538 125.05997 306356.0 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" 5538 125.05997 306356.0 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
5539 127.07556 185334.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" 5539 127.07556 185334.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
5540 142.12299 6861919.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" 5540 142.12299 6861919.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
5541 157.08623 113064.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" 5541 157.08623 113064.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
5542 160.13321 150610.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" 5542 160.13321 150610.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
5543 169.10155 133452.0 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" 5543 169.10155 133452.0 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True"
5544 173.50752 93996.0 5544 173.50752 93996.0
5545 183.11732 117521.0 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" 5545 183.11732 117521.0 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True"
5546 211.11166 121662.0 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" 5546 211.11166 121662.0 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True"
5547 213.09132 89441.0 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" 5547 213.09132 89441.0 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"
5548 5548
5549 COMPOUND_NAME: Emamectin benzoate
5549 SCANNUMBER: 3373 5550 SCANNUMBER: 3373
5550 IONMODE: positive 5551 IONMODE: positive
5551 SPECTRUMTYPE: Centroid 5552 SPECTRUMTYPE: Centroid
5552 FORMULA: C49H75NO13 5553 FORMULA: C49H75NO13
5553 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N 5554 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
5554 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 5555 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
5555 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5556 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5556 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5557 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5557 IONIZATION: ESI+ 5558 IONIZATION: ESI+
5558 LICENSE: CC BY-NC 5559 LICENSE: CC BY-NC
5559 COMPOUND_NAME: Emamectin benzoate
5560 RETENTION_TIME: 6.999389 5560 RETENTION_TIME: 6.999389
5561 PRECURSOR_MZ: 886.5328 5561 PRECURSOR_MZ: 886.5328
5562 ADDUCT: [M+H]+ 5562 ADDUCT: [M+H]+
5563 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5563 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5564 NUM PEAKS: 11 5564 NUM PEAKS: 11
5565 95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" 5565 95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
5566 98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" 5566 98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
5567 108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 5567 108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
5568 109.10148 229513.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" 5568 109.10148 229513.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
5569 114.0916 233366.0 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" 5569 114.0916 233366.0 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
5570 119.08569 201386.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 5570 119.08569 201386.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
5571 123.11689 375128.0 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" 5571 123.11689 375128.0 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True"
5572 126.09174 1876739.0 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" 5572 126.09174 1876739.0 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
5573 140.10709 213152.0 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" 5573 140.10709 213152.0 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
5574 158.11794 18414448.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" 5574 158.11794 18414448.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
5575 173.50876 230972.0 5575 173.50876 230972.0
5576 5576
5577 COMPOUND_NAME: Fenpropimorph
5577 SCANNUMBER: 1283 5578 SCANNUMBER: 1283
5578 IONMODE: positive 5579 IONMODE: positive
5579 SPECTRUMTYPE: Centroid 5580 SPECTRUMTYPE: Centroid
5580 FORMULA: C20H33NO 5581 FORMULA: C20H33NO
5581 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N 5582 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
5582 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C 5583 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
5583 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5584 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5584 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5585 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5585 IONIZATION: ESI+ 5586 IONIZATION: ESI+
5586 LICENSE: CC BY-NC 5587 LICENSE: CC BY-NC
5587 COMPOUND_NAME: Fenpropimorph
5588 RETENTION_TIME: 4.613603 5588 RETENTION_TIME: 4.613603
5589 PRECURSOR_MZ: 304.2642 5589 PRECURSOR_MZ: 304.2642
5590 ADDUCT: [M+H]+ 5590 ADDUCT: [M+H]+
5591 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5591 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5592 NUM PEAKS: 14 5592 NUM PEAKS: 14
5593 91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 5593 91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
5594 98.09655 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" 5594 98.09655 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
5595 102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" 5595 102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
5596 105.0699 3838997.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 5596 105.0699 3838997.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
5597 107.08563 608609.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 5597 107.08563 608609.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
5598 116.10709 2962134.0 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" 5598 116.10709 2962134.0 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
5599 117.06997 1187727.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" 5599 117.06997 1187727.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
5600 119.08569 5923314.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" 5600 119.08569 5923314.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
5601 130.1226 4460902.0 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" 5601 130.1226 4460902.0 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
5602 132.09351 5501752.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" 5602 132.09351 5501752.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
5603 145.10147 350602.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 5603 145.10147 350602.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
5604 147.11678 29169826.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" 5604 147.11678 29169826.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
5605 161.13254 881881.0 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" 5605 161.13254 881881.0 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
5606 304.26379 2555976.0 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" 5606 304.26379 2555976.0 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"
5607 5607
5608 COMPOUND_NAME: Spirodiclofen
5608 SCANNUMBER: 4501 5609 SCANNUMBER: 4501
5609 IONMODE: positive 5610 IONMODE: positive
5610 SPECTRUMTYPE: Centroid 5611 SPECTRUMTYPE: Centroid
5611 FORMULA: C21H24O4Cl2 5612 FORMULA: C21H24O4Cl2
5612 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N 5613 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
5613 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C 5614 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
5614 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5615 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5615 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5616 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5616 IONIZATION: ESI+ 5617 IONIZATION: ESI+
5617 LICENSE: CC BY-NC 5618 LICENSE: CC BY-NC
5618 COMPOUND_NAME: Spirodiclofen
5619 RETENTION_TIME: 7.279784 5619 RETENTION_TIME: 7.279784
5620 PRECURSOR_MZ: 411.1127 5620 PRECURSOR_MZ: 411.1127
5621 ADDUCT: [M+H]+ 5621 ADDUCT: [M+H]+
5622 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5622 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5623 NUM PEAKS: 3 5623 NUM PEAKS: 3
5624 313.03357 548684.0 5624 313.03357 548684.0
5625 313.03952 12618725.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" 5625 313.03952 12618725.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True"
5626 411.11246 2380661.0 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" 5626 411.11246 2380661.0 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"
5627 5627
5628 COMPOUND_NAME: Spinosad
5628 SCANNUMBER: 2899 5629 SCANNUMBER: 2899
5629 IONMODE: positive 5630 IONMODE: positive
5630 SPECTRUMTYPE: Centroid 5631 SPECTRUMTYPE: Centroid
5631 FORMULA: C41H65NO10 5632 FORMULA: C41H65NO10
5632 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N 5633 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
5633 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 5634 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
5634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5635 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5636 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5636 IONIZATION: ESI+ 5637 IONIZATION: ESI+
5637 LICENSE: CC BY-NC 5638 LICENSE: CC BY-NC
5638 COMPOUND_NAME: Spinosad
5639 RETENTION_TIME: 6.884336 5639 RETENTION_TIME: 6.884336
5640 PRECURSOR_MZ: 732.4695 5640 PRECURSOR_MZ: 732.4695
5641 ADDUCT: [M+H]+ 5641 ADDUCT: [M+H]+
5642 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5643 NUM PEAKS: 24 5643 NUM PEAKS: 24
5644 85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" 5644 85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
5645 95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" 5645 95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
5646 97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" 5646 97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
5647 98.09655 11811636.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" 5647 98.09655 11811636.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
5648 99.04415 1980639.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" 5648 99.04415 1980639.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
5649 99.08067 1702591.0 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" 5649 99.08067 1702591.0 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
5650 101.05976 1777858.0 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" 5650 101.05976 1777858.0 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
5651 113.05991 355791.0 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" 5651 113.05991 355791.0 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
5652 115.0755 428942.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" 5652 115.0755 428942.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
5653 124.11241 549097.0 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" 5653 124.11241 549097.0 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True"
5654 125.05997 1372437.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" 5654 125.05997 1372437.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
5655 129.09106 504378.0 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" 5655 129.09106 504378.0 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True"
5656 142.12299 24420248.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" 5656 142.12299 24420248.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
5657 145.08598 799808.0 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" 5657 145.08598 799808.0 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
5658 155.08551 1085827.0 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 5658 155.08551 1085827.0 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
5659 157.08623 650576.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" 5659 157.08623 650576.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
5660 160.13321 457492.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" 5660 160.13321 457492.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
5661 169.10155 538427.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 5661 169.10155 538427.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
5662 173.50937 310025.0 5662 173.50937 310025.0
5663 183.08075 246373.0 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" 5663 183.08075 246373.0 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True"
5664 197.09599 753984.0 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" 5664 197.09599 753984.0 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True"
5665 199.07574 416158.0 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" 5665 199.07574 416158.0 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
5666 201.0916 354498.0 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" 5666 201.0916 354498.0 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True"
5667 225.09103 339682.0 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" 5667 225.09103 339682.0 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"
5668 5668
5669 COMPOUND_NAME: Spirotetramat
5669 SCANNUMBER: 1978 5670 SCANNUMBER: 1978
5670 IONMODE: positive 5671 IONMODE: positive
5671 SPECTRUMTYPE: Centroid 5672 SPECTRUMTYPE: Centroid
5672 FORMULA: C21H27NO5 5673 FORMULA: C21H27NO5
5673 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N 5674 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
5674 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C 5675 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
5675 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5676 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5676 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5677 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5677 IONIZATION: ESI+ 5678 IONIZATION: ESI+
5678 LICENSE: CC BY-NC 5679 LICENSE: CC BY-NC
5679 COMPOUND_NAME: Spirotetramat
5680 RETENTION_TIME: 6.637813 5680 RETENTION_TIME: 6.637813
5681 PRECURSOR_MZ: 374.1972 5681 PRECURSOR_MZ: 374.1972
5682 ADDUCT: [M+H]+ 5682 ADDUCT: [M+H]+
5683 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5683 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5684 NUM PEAKS: 25 5684 NUM PEAKS: 25
5685 117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" 5685 117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
5686 119.08569 1788706.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" 5686 119.08569 1788706.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
5687 131.08598 559926.0 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" 5687 131.08598 559926.0 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True"
5688 143.08594 1443391.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" 5688 143.08594 1443391.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
5689 145.06535 755443.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" 5689 145.06535 755443.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
5690 145.10147 3741174.0 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" 5690 145.10147 3741174.0 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True"
5691 147.08087 660014.0 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" 5691 147.08087 660014.0 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
5692 155.08603 1939864.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" 5692 155.08603 1939864.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
5693 157.10155 488130.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" 5693 157.10155 488130.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
5694 160.11253 518572.0 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" 5694 160.11253 518572.0 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True"
5695 169.10155 615151.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 5695 169.10155 615151.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
5696 173.06003 2045691.0 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" 5696 173.06003 2045691.0 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
5697 173.09608 1047769.0 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" 5697 173.09608 1047769.0 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
5698 182.10933 614118.0 5698 182.10933 614118.0
5699 183.11732 922964.0 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" 5699 183.11732 922964.0 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
5700 188.10699 1101991.0 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" 5700 188.10699 1101991.0 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True"
5701 192.09375 469162.0 5701 192.09375 469162.0
5702 197.13313 1231311.0 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" 5702 197.13313 1231311.0 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
5703 207.11739 667038.0 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" 5703 207.11739 667038.0 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
5704 216.10236 45921764.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" 5704 216.10236 45921764.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
5705 225.12729 615992.0 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" 5705 225.12729 615992.0 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
5706 244.13345 5845476.0 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" 5706 244.13345 5845476.0 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
5707 253.12317 483222.0 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" 5707 253.12317 483222.0 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
5708 270.14972 5260680.0 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" 5708 270.14972 5260680.0 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True"
5709 302.17508 467268.0 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" 5709 302.17508 467268.0 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"
5710 5710
5711 COMPOUND_NAME: Spinetoram J
5711 SCANNUMBER: 2785 5712 SCANNUMBER: 2785
5712 IONMODE: positive 5713 IONMODE: positive
5713 SPECTRUMTYPE: Centroid 5714 SPECTRUMTYPE: Centroid
5714 FORMULA: C42H69NO10 5715 FORMULA: C42H69NO10
5715 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N 5716 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
5716 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 5717 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
5717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5718 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5718 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5719 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5719 IONIZATION: ESI+ 5720 IONIZATION: ESI+
5720 LICENSE: CC BY-NC 5721 LICENSE: CC BY-NC
5721 COMPOUND_NAME: Spinetoram J
5722 RETENTION_TIME: 6.875065 5722 RETENTION_TIME: 6.875065
5723 PRECURSOR_MZ: 748.4996 5723 PRECURSOR_MZ: 748.4996
5724 ADDUCT: [M+H]+ 5724 ADDUCT: [M+H]+
5725 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5725 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5726 NUM PEAKS: 19 5726 NUM PEAKS: 19
5727 87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" 5727 87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
5728 95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" 5728 95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
5729 97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" 5729 97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
5730 98.09655 8992013.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" 5730 98.09655 8992013.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
5731 99.04415 801171.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" 5731 99.04415 801171.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
5732 99.08067 1598443.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" 5732 99.08067 1598443.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
5733 111.04435 203657.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" 5733 111.04435 203657.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
5734 115.0755 975367.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" 5734 115.0755 975367.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
5735 124.11241 446241.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" 5735 124.11241 446241.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
5736 125.05997 894301.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" 5736 125.05997 894301.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
5737 127.07556 507677.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" 5737 127.07556 507677.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
5738 142.12299 18851726.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" 5738 142.12299 18851726.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
5739 157.08623 430463.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" 5739 157.08623 430463.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
5740 157.10155 1058798.0 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" 5740 157.10155 1058798.0 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
5741 160.13321 524113.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" 5741 160.13321 524113.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
5742 171.11707 230127.0 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" 5742 171.11707 230127.0 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
5743 199.11194 246050.0 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" 5743 199.11194 246050.0 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
5744 203.10715 581698.0 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" 5744 203.10715 581698.0 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True"
5745 217.12222 236328.0 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" 5745 217.12222 236328.0 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"
5746 5746
5747 COMPOUND_NAME: Hydramethylnon
5747 SCANNUMBER: 1646 5748 SCANNUMBER: 1646
5748 IONMODE: positive 5749 IONMODE: positive
5749 SPECTRUMTYPE: Centroid 5750 SPECTRUMTYPE: Centroid
5750 FORMULA: C25H24N4F6 5751 FORMULA: C25H24N4F6
5751 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N 5752 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
5752 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F 5753 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
5753 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5754 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5754 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5755 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5755 IONIZATION: ESI+ 5756 IONIZATION: ESI+
5756 LICENSE: CC BY-NC 5757 LICENSE: CC BY-NC
5757 COMPOUND_NAME: Hydramethylnon
5758 RETENTION_TIME: 6.67979 5758 RETENTION_TIME: 6.67979
5759 PRECURSOR_MZ: 495.1986 5759 PRECURSOR_MZ: 495.1986
5760 ADDUCT: [M+H]+ 5760 ADDUCT: [M+H]+
5761 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5761 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5762 NUM PEAKS: 48 5762 NUM PEAKS: 48
5763 86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" 5763 86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
5764 97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" 5764 97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
5765 102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" 5765 102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
5766 109.07671 152336.0 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" 5766 109.07671 152336.0 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
5767 111.09241 210434.0 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" 5767 111.09241 210434.0 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
5768 112.08799 1438576.0 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" 5768 112.08799 1438576.0 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
5769 112.1001 1334338.0 5769 112.1001 1334338.0
5770 113.10799 1043525.0 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" 5770 113.10799 1043525.0 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
5771 126.10352 2018271.0 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" 5771 126.10352 2018271.0 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
5772 127.11132 687935.0 5772 127.11132 687935.0
5773 128.1188 2868988.0 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" 5773 128.1188 2868988.0 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True"
5774 151.03604 3123530.0 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" 5774 151.03604 3123530.0 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True"
5775 153.11414 318101.0 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" 5775 153.11414 318101.0 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True"
5776 159.04243 1900688.0 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" 5776 159.04243 1900688.0 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
5777 163.12367 266550.0 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" 5777 163.12367 266550.0 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
5778 169.04726 264978.0 5778 169.04726 264978.0
5779 171.04259 9972201.0 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" 5779 171.04259 9972201.0 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
5780 178.04718 949330.0 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" 5780 178.04718 949330.0 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
5781 183.04219 978938.0 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" 5781 183.04219 978938.0 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True"
5782 196.0376 218268.0 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" 5782 196.0376 218268.0 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True"
5783 198.05374 693364.0 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" 5783 198.05374 693364.0 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
5784 209.05803 231723.0 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" 5784 209.05803 231723.0 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True"
5785 213.06461 1076938.0 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" 5785 213.06461 1076938.0 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
5786 214.04874 274804.0 5786 214.04874 274804.0
5787 218.05339 138241.0 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" 5787 218.05339 138241.0 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
5788 223.04858 173264.0 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" 5788 223.04858 173264.0 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True"
5789 225.06474 1428863.0 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" 5789 225.06474 1428863.0 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
5790 238.05968 4320120.0 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" 5790 238.05968 4320120.0 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True"
5791 239.08025 155000.0 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" 5791 239.08025 155000.0 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True"
5792 247.08057 319312.0 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" 5792 247.08057 319312.0 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
5793 253.14586 318558.0 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" 5793 253.14586 318558.0 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True"
5794 255.08643 272181.0 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" 5794 255.08643 272181.0 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True"
5795 267.08603 1563035.0 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" 5795 267.08603 1563035.0 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True"
5796 270.13541 250539.0 5796 270.13541 250539.0
5797 281.12677 392614.0 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" 5797 281.12677 392614.0 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
5798 295.14307 440522.0 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" 5798 295.14307 440522.0 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
5799 298.08517 500719.0 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" 5799 298.08517 500719.0 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True"
5800 298.15424 170519.0 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" 5800 298.15424 170519.0 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
5801 299.09323 317366.0 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" 5801 299.09323 317366.0 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
5802 307.14276 192450.0 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" 5802 307.14276 192450.0 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
5803 323.14941 13337730.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" 5803 323.14941 13337730.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True"
5804 328.07541 186287.0 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" 5804 328.07541 186287.0 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
5805 334.15344 701456.0 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" 5805 334.15344 701456.0 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True"
5806 348.08228 404641.0 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" 5806 348.08228 404641.0 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True"
5807 353.0658 262110.0 5807 353.0658 262110.0
5808 366.07346 193709.0 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" 5808 366.07346 193709.0 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
5809 368.08932 5815862.0 5809 368.08932 5815862.0
5810 495.20059 2433116.0 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" 5810 495.20059 2433116.0 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
5811 5811
5812 COMPOUND_NAME: Aminocarb_1
5812 SCANNUMBER: 742 5813 SCANNUMBER: 742
5813 IONMODE: positive 5814 IONMODE: positive
5814 SPECTRUMTYPE: Centroid 5815 SPECTRUMTYPE: Centroid
5815 FORMULA: C11H16N2O2 5816 FORMULA: C11H16N2O2
5816 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N 5817 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
5817 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O 5818 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
5818 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5819 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5819 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5820 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5820 IONIZATION: ESI+ 5821 IONIZATION: ESI+
5821 LICENSE: CC BY-NC 5822 LICENSE: CC BY-NC
5822 COMPOUND_NAME: Aminocarb_1
5823 RETENTION_TIME: 0.8035756 5823 RETENTION_TIME: 0.8035756
5824 PRECURSOR_MZ: 209.129 5824 PRECURSOR_MZ: 209.129
5825 ADDUCT: [M+H]+ 5825 ADDUCT: [M+H]+
5826 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5826 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5827 NUM PEAKS: 5 5827 NUM PEAKS: 5
5828 120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" 5828 120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
5829 122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" 5829 122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
5830 136.07611 928093.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" 5830 136.07611 928093.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
5831 137.08363 8823033.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" 5831 137.08363 8823033.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
5832 152.10725 186336.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" 5832 152.10725 186336.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
5833 5833
5834 COMPOUND_NAME: Aminocarb_2
5834 SCANNUMBER: 1198 5835 SCANNUMBER: 1198
5835 IONMODE: positive 5836 IONMODE: positive
5836 SPECTRUMTYPE: Centroid 5837 SPECTRUMTYPE: Centroid
5837 FORMULA: C11H16N2O2 5838 FORMULA: C11H16N2O2
5838 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N 5839 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
5839 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O 5840 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
5840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5841 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5842 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5842 IONIZATION: ESI+ 5843 IONIZATION: ESI+
5843 LICENSE: CC BY-NC 5844 LICENSE: CC BY-NC
5844 COMPOUND_NAME: Aminocarb_2
5845 RETENTION_TIME: 1.13997 5845 RETENTION_TIME: 1.13997
5846 PRECURSOR_MZ: 209.129 5846 PRECURSOR_MZ: 209.129
5847 ADDUCT: [M+H]+ 5847 ADDUCT: [M+H]+
5848 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5848 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5849 NUM PEAKS: 5 5849 NUM PEAKS: 5
5850 120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" 5850 120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
5851 122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" 5851 122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
5852 136.07611 1253139.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" 5852 136.07611 1253139.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
5853 137.08363 12201258.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" 5853 137.08363 12201258.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
5854 152.10725 242082.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" 5854 152.10725 242082.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
5855 5855
5856 COMPOUND_NAME: Propamocarb_1
5856 SCANNUMBER: 687 5857 SCANNUMBER: 687
5857 IONMODE: positive 5858 IONMODE: positive
5858 SPECTRUMTYPE: Centroid 5859 SPECTRUMTYPE: Centroid
5859 FORMULA: C9H20N2O2 5860 FORMULA: C9H20N2O2
5860 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N 5861 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
5861 SMILES: CCCOC(=NCCCN(C)C)O 5862 SMILES: CCCOC(=NCCCN(C)C)O
5862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5863 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5864 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5864 IONIZATION: ESI+ 5865 IONIZATION: ESI+
5865 LICENSE: CC BY-NC 5866 LICENSE: CC BY-NC
5866 COMPOUND_NAME: Propamocarb_1
5867 RETENTION_TIME: 0.7535679 5867 RETENTION_TIME: 0.7535679
5868 PRECURSOR_MZ: 189.1603 5868 PRECURSOR_MZ: 189.1603
5869 ADDUCT: [M+H]+ 5869 ADDUCT: [M+H]+
5870 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5871 NUM PEAKS: 2 5871 NUM PEAKS: 2
5872 86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" 5872 86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
5873 102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" 5873 102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
5874 5874
5875 COMPOUND_NAME: Propamocarb_2
5875 SCANNUMBER: 1108 5876 SCANNUMBER: 1108
5876 IONMODE: positive 5877 IONMODE: positive
5877 SPECTRUMTYPE: Centroid 5878 SPECTRUMTYPE: Centroid
5878 FORMULA: C9H20N2O2 5879 FORMULA: C9H20N2O2
5879 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N 5880 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
5880 SMILES: CCCOC(=NCCCN(C)C)O 5881 SMILES: CCCOC(=NCCCN(C)C)O
5881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5882 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5883 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5883 IONIZATION: ESI+ 5884 IONIZATION: ESI+
5884 LICENSE: CC BY-NC 5885 LICENSE: CC BY-NC
5885 COMPOUND_NAME: Propamocarb_2
5886 RETENTION_TIME: 1.081971 5886 RETENTION_TIME: 1.081971
5887 PRECURSOR_MZ: 189.1603 5887 PRECURSOR_MZ: 189.1603
5888 ADDUCT: [M+H]+ 5888 ADDUCT: [M+H]+
5889 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5890 NUM PEAKS: 2 5890 NUM PEAKS: 2
5891 86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" 5891 86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
5892 102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" 5892 102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
5893 5893
5894 COMPOUND_NAME: Formetanate_1
5894 SCANNUMBER: 711 5895 SCANNUMBER: 711
5895 IONMODE: positive 5896 IONMODE: positive
5896 SPECTRUMTYPE: Centroid 5897 SPECTRUMTYPE: Centroid
5897 FORMULA: C11H15N3O2 5898 FORMULA: C11H15N3O2
5898 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N 5899 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
5899 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O 5900 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
5900 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5901 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5901 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5902 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5902 IONIZATION: ESI+ 5903 IONIZATION: ESI+
5903 LICENSE: CC BY-NC 5904 LICENSE: CC BY-NC
5904 COMPOUND_NAME: Formetanate_1
5905 RETENTION_TIME: 0.7730471 5905 RETENTION_TIME: 0.7730471
5906 PRECURSOR_MZ: 222.1239 5906 PRECURSOR_MZ: 222.1239
5907 ADDUCT: [M+H]+ 5907 ADDUCT: [M+H]+
5908 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5908 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5909 NUM PEAKS: 13 5909 NUM PEAKS: 13
5910 93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 5910 93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
5911 107.04935 1981.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" 5911 107.04935 1981.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
5912 111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 5912 111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
5913 118.04142 1927.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" 5913 118.04142 1927.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
5914 120.04462 150907.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" 5914 120.04462 150907.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
5915 121.03984 67610.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" 5915 121.03984 67610.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
5916 122.06016 5909.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" 5916 122.06016 5909.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
5917 122.75254 1678.0 5917 122.75254 1678.0
5918 150.98424 1930.0 5918 150.98424 1930.0
5919 165.1024 143887.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" 5919 165.1024 143887.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
5920 173.50876 2616.0 5920 173.50876 2616.0
5921 200.05632 2056.0 5921 200.05632 2056.0
5922 208.52768 2170.0 5922 208.52768 2170.0
5923 5923
5924 COMPOUND_NAME: Formetanate_2
5924 SCANNUMBER: 1161 5925 SCANNUMBER: 1161
5925 IONMODE: positive 5926 IONMODE: positive
5926 SPECTRUMTYPE: Centroid 5927 SPECTRUMTYPE: Centroid
5927 FORMULA: C11H15N3O2 5928 FORMULA: C11H15N3O2
5928 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N 5929 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
5929 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O 5930 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
5930 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5931 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5931 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5932 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5932 IONIZATION: ESI+ 5933 IONIZATION: ESI+
5933 LICENSE: CC BY-NC 5934 LICENSE: CC BY-NC
5934 COMPOUND_NAME: Formetanate_2
5935 RETENTION_TIME: 1.13043 5935 RETENTION_TIME: 1.13043
5936 PRECURSOR_MZ: 222.1239 5936 PRECURSOR_MZ: 222.1239
5937 ADDUCT: [M+H]+ 5937 ADDUCT: [M+H]+
5938 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5938 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5939 NUM PEAKS: 15 5939 NUM PEAKS: 15
5940 91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 5940 91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
5941 93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 5941 93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
5942 107.04935 4024.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" 5942 107.04935 4024.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
5943 111.04435 131558.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 5943 111.04435 131558.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
5944 115.05429 3711.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 5944 115.05429 3711.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
5945 117.06996 5571.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 5945 117.06996 5571.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
5946 118.04177 4476.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" 5946 118.04177 4476.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
5947 120.04462 274740.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" 5947 120.04462 274740.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
5948 121.03984 113412.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" 5948 121.03984 113412.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
5949 122.06016 7843.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" 5949 122.06016 7843.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
5950 124.07605 4049.0 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" 5950 124.07605 4049.0 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True"
5951 135.04427 4178.0 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" 5951 135.04427 4178.0 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
5952 145.06488 3067.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 5952 145.06488 3067.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
5953 164.95049 3848.0 5953 164.95049 3848.0
5954 165.1024 263802.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" 5954 165.1024 263802.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
5955 5955
5956 COMPOUND_NAME: Mexacarbate
5956 SCANNUMBER: 1328 5957 SCANNUMBER: 1328
5957 IONMODE: positive 5958 IONMODE: positive
5958 SPECTRUMTYPE: Centroid 5959 SPECTRUMTYPE: Centroid
5959 FORMULA: C12H18N2O2 5960 FORMULA: C12H18N2O2
5960 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N 5961 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
5961 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O 5962 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
5962 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5963 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5963 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5964 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5964 IONIZATION: ESI+ 5965 IONIZATION: ESI+
5965 LICENSE: CC BY-NC 5966 LICENSE: CC BY-NC
5966 COMPOUND_NAME: Mexacarbate
5967 RETENTION_TIME: 1.682191 5967 RETENTION_TIME: 1.682191
5968 PRECURSOR_MZ: 223.1443 5968 PRECURSOR_MZ: 223.1443
5969 ADDUCT: [M+H]+ 5969 ADDUCT: [M+H]+
5970 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5970 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5971 NUM PEAKS: 5 5971 NUM PEAKS: 5
5972 134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" 5972 134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
5973 136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" 5973 136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
5974 150.092 1572118.0 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" 5974 150.092 1572118.0 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
5975 151.09932 54847764.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" 5975 151.09932 54847764.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
5976 166.12282 1541928.0 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" 5976 166.12282 1541928.0 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"
5977 5977
5978 COMPOUND_NAME: Monceren
5978 SCANNUMBER: 3999 5979 SCANNUMBER: 3999
5979 IONMODE: positive 5980 IONMODE: positive
5980 SPECTRUMTYPE: Centroid 5981 SPECTRUMTYPE: Centroid
5981 FORMULA: C19H21N2OCl 5982 FORMULA: C19H21N2OCl
5982 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N 5983 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
5983 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 5984 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
5984 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5985 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5985 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 5986 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5986 IONIZATION: ESI+ 5987 IONIZATION: ESI+
5987 LICENSE: CC BY-NC 5988 LICENSE: CC BY-NC
5988 COMPOUND_NAME: Monceren
5989 RETENTION_TIME: 7.14553 5989 RETENTION_TIME: 7.14553
5990 PRECURSOR_MZ: 329.1426 5990 PRECURSOR_MZ: 329.1426
5991 ADDUCT: [M+H]+ 5991 ADDUCT: [M+H]+
5992 INSTRUMENT_TYPE: LC-ESI-Orbitrap 5992 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5993 NUM PEAKS: 5 5993 NUM PEAKS: 5
5994 89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 5994 89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
5995 94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 5995 94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
5996 106.06545 446416.0 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" 5996 106.06545 446416.0 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"
5997 125.01307 512150.0 5997 125.01307 512150.0
5998 125.01532 37442116.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 5998 125.01532 37442116.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
5999 5999
6000 COMPOUND_NAME: Desmedipham
6000 SCANNUMBER: 2271 6001 SCANNUMBER: 2271
6001 IONMODE: positive 6002 IONMODE: positive
6002 SPECTRUMTYPE: Centroid 6003 SPECTRUMTYPE: Centroid
6003 FORMULA: C16H16N2O4 6004 FORMULA: C16H16N2O4
6004 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N 6005 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
6005 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O 6006 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
6006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6007 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 6008 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6008 IONIZATION: ESI+ 6009 IONIZATION: ESI+
6009 LICENSE: CC BY-NC 6010 LICENSE: CC BY-NC
6010 COMPOUND_NAME: Desmedipham
6011 RETENTION_TIME: 6.430396 6011 RETENTION_TIME: 6.430396
6012 PRECURSOR_MZ: 301.1192 6012 PRECURSOR_MZ: 301.1192
6013 ADDUCT: [M+H]+ 6013 ADDUCT: [M+H]+
6014 INSTRUMENT_TYPE: LC-ESI-Orbitrap 6014 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6015 NUM PEAKS: 3 6015 NUM PEAKS: 3
6016 136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" 6016 136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
6017 154.04993 1002798.0 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" 6017 154.04993 1002798.0 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"
6018 182.08162 6480130.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" 6018 182.08162 6480130.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"
6019 6019
6020 COMPOUND_NAME: Phenmedipham
6020 SCANNUMBER: 2458 6021 SCANNUMBER: 2458
6021 IONMODE: positive 6022 IONMODE: positive
6022 SPECTRUMTYPE: Centroid 6023 SPECTRUMTYPE: Centroid
6023 FORMULA: C16H16N2O4 6024 FORMULA: C16H16N2O4
6024 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N 6025 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
6025 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O 6026 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
6026 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6027 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6027 INSTRUMENT: LC Orbitrap Fusion Tribrid MS 6028 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6028 IONIZATION: ESI+ 6029 IONIZATION: ESI+
6029 LICENSE: CC BY-NC 6030 LICENSE: CC BY-NC
6030 COMPOUND_NAME: Phenmedipham
6031 RETENTION_TIME: 6.570995 6031 RETENTION_TIME: 6.570995
6032 PRECURSOR_MZ: 301.1185 6032 PRECURSOR_MZ: 301.1185
6033 ADDUCT: [M+H]+ 6033 ADDUCT: [M+H]+
6034 INSTRUMENT_TYPE: LC-ESI-Orbitrap 6034 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6035 NUM PEAKS: 2 6035 NUM PEAKS: 2
6036 136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" 6036 136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
6037 168.06587 7038054.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" 6037 168.06587 7038054.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"
6038 6038