|
BEGIN IONS |
|
PEPMASS=183.057 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix6_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 |
|
INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058235 |
|
SCANS=675 |
|
70.786774 213.612045 |
|
72.976173 241.782242 |
|
73.493057 210.330109 |
|
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75.004799 313.5 |
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|
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|
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106.645241 249.806686 |
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|
109.907501 269.221008 |
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|
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|
116.995949 5871.84668 |
|
117.046104 1942.958862 |
|
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|
122.933907 268.506836 |
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|
136.894592 413.464294 |
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|
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|
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|
142.99292 855.966187 |
|
142.995346 1030.517456 |
|
146.785355 272.870209 |
|
154.053802 3683.994141 |
|
154.951416 443.910065 |
|
154.992584 1055.799194 |
|
155.061676 147161.03125 |
|
163.001526 2383.76001 |
|
170.366013 283.286346 |
|
182.987579 1709.164062 |
|
183.007996 5187.443359 |
|
183.056702 285898.9375 |
|
183.121933 448.362885 |
|
190.211334 244.807159 |
|
202.308212 327.976257 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=208.146 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix6_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide6_Ethirimol_C11H19N3O_882476 M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCCCC1=C(NC(=NC1=O)NCC)C |
|
INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058238 |
|
SCANS=799 |
|
71.903069 39399.351562 |
|
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|
74.565865 39830.527344 |
|
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|
75.420715 71159.726562 |
|
78.32296 36232.304688 |
|
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81.059921 48577.4375 |
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81.116722 36529.3125 |
|
83.45752 41203.632812 |
|
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|
84.528267 39586.296875 |
|
86.351273 38611.460938 |
|
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|
95.990242 92145.148438 |
|
106.570053 53114.925781 |
|
106.702705 42545.476562 |
|
114.066223 37745.832031 |
|
116.140869 61245.355469 |
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116.142654 67739.328125 |
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117.28965 37859.773438 |
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120.383957 45378.859375 |
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130.338242 60485.324219 |
|
136.051483 307359.3125 |
|
136.747696 40896.804688 |
|
137.059555 80814.570312 |
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137.100647 43069.527344 |
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137.108337 777120.1875 |
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|
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|
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|
150.852173 42170.492188 |
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|
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165.090988 2226220.75 |
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180.049164 55104.726562 |
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180.114502 27596034.0 |
|
192.114746 224911.171875 |
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197.226151 41919.910156 |
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197.768494 44439.527344 |
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208.065033 238614.5625 |
|
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208.145477 84760936.0 |
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208.224548 98067.421875 |
|
208.229523 68634.640625 |
|
209.14888 60740.429688 |
|
213.269943 43549.753906 |
|
218.565918 42055.011719 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=370.073 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix6_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide6_Diniconazole_C15H17Cl2N3O_(1E)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol M+FA-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O |
|
INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
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TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058241 |
|
SCANS=1811 |
|
71.509712 5724.83252 |
|
75.734535 5299.964844 |
|
78.284218 5699.005371 |
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|
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102.538101 6125.699219 |
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183.972763 80886.570312 |
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191.779327 6108.046387 |
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223.643356 6566.936035 |
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224.699524 6282.483887 |
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237.99501 33629.90625 |
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296.771454 6773.456543 |
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297.930206 6737.882812 |
|
334.23468 7306.113281 |
|
358.375488 6645.259277 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=231.075 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Fluometuron_C10H11F3N2O_Urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F |
|
INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
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SPECTRUMID=CCMSLIB00001058242 |
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SCANS=1320 |
|
74.122429 503.931152 |
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144.991028 754.778748 |
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145.027466 679.229492 |
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155.763153 692.309204 |
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156.955978 1486.601074 |
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210.982483 10409.8125 |
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229.941727 880.444214 |
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230.942978 731.365173 |
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231.000412 3336.276855 |
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231.010406 766147.5625 |
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231.075363 348723.125 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=246.044 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl |
|
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058245 |
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SCANS=1312 |
|
70.289421 12235.875 |
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127.007233 34249832.0 |
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152.986496 15291.621094 |
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189.437851 15187.913086 |
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190.24855 12913.290039 |
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192.428085 12093.927734 |
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203.051865 13177.487305 |
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229.039017 13223.240234 |
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246.044846 14766.540039 |
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251.947693 13573.495117 |
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|
END IONS |
|
BEGIN IONS |
|
PEPMASS=282.02 |
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CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
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|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl |
|
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
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SUBMITUSER=mwang87 |
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TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058248 |
|
SCANS=1314 |
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77.333672 1419.786255 |
|
79.347031 873.957214 |
|
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142.00415 1015.121155 |
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164.287521 1075.54126 |
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183.908829 1258.601929 |
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194.117813 1086.212036 |
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198.138901 1128.831299 |
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199.212692 1076.662964 |
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224.629852 1059.338501 |
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225.970673 956.723816 |
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241.992905 2168.751221 |
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246.04393 269089.375 |
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265.733856 990.187744 |
|
273.35791 1090.743774 |
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282.020905 2154.284668 |
|
288.443756 1425.492554 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=292.049 |
|
CHARGE=1 |
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MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M+FA-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl |
|
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058251 |
|
SCANS=1344 |
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76.909378 914.358093 |
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77.93026 837.841431 |
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92.050461 1949.169189 |
|
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107.746872 881.765808 |
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112.847496 835.073303 |
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118.04174 950.920166 |
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127.006927 925206.5 |
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159.947418 952.196655 |
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169.005768 863.516968 |
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173.149414 828.071289 |
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176.407791 878.226807 |
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188.00238 1158.150757 |
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189.052658 922.028564 |
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201.087463 910.657227 |
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222.121918 1034.993408 |
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225.560486 979.787476 |
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246.043823 38234.226562 |
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284.004669 1161.824097 |
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287.225616 1087.864502 |
|
295.750671 932.672485 |
|
298.559021 1072.214966 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=211.065 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Chlorotoluron_C10H13ClN2O_Urea, N'-(3-chloro-4-methylphenyl)-N,N-dimethyl- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl |
|
INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058256 |
|
SCANS=2833 |
|
73.00779 365.122711 |
|
74.352699 223.88855 |
|
74.530289 212.190796 |
|
76.778877 218.494125 |
|
76.89547 240.967789 |
|
78.580162 213.551529 |
|
78.96534 12880.634766 |
|
81.375626 224.872208 |
|
86.988396 334.09729 |
|
92.927948 13180.380859 |
|
92.995529 3672.512207 |
|
94.626259 246.928345 |
|
94.924965 13145.848633 |
|
94.993591 388.206818 |
|
96.976158 10412.742188 |
|
99.005241 308.771912 |
|
100.862183 228.785919 |
|
102.654114 247.113342 |
|
104.99585 6378.486816 |
|
106.504059 211.277542 |
|
107.017021 418.227295 |
|
107.219978 241.999603 |
|
108.622887 218.279404 |
|
109.012657 234.265076 |
|
110.500031 239.395767 |
|
114.581589 298.490082 |
|
115.000389 276.059174 |
|
116.995911 5947.436523 |
|
119.198463 269.186035 |
|
120.036079 229.619171 |
|
120.99073 315.910095 |
|
121.164803 238.10585 |
|
123.005325 1005.42981 |
|
127.000145 1039.387817 |
|
130.992752 485.793915 |
|
132.970947 243.320496 |
|
140.996048 3663.487549 |
|
142.992905 5023.747559 |
|
142.9953 957.985168 |
|
143.01152 1594.42041 |
|
144.990662 337.84668 |
|
146.990036 348.773529 |
|
147.006516 474.466461 |
|
150.988892 2954.248535 |
|
151.00032 613.890991 |
|
154.992981 542.252563 |
|
163.000992 280.151001 |
|
163.017776 1064.938599 |
|
163.025711 4581.387207 |
|
164.54454 272.869354 |
|
166.996613 502.425873 |
|
167.012482 266.68869 |
|
167.03244 290.191162 |
|
167.107727 396.726501 |
|
170.987686 10027.28418 |
|
170.990952 430.860687 |
|
171.00679 3984.820801 |
|
179.020615 282.437378 |
|
181.01619 2737.487061 |
|
182.987457 2886.806152 |
|
189.040955 1564.701172 |
|
190.992996 7992.160645 |
|
191.012939 2959.170166 |
|
191.056976 85362.453125 |
|
193.052582 2296.549561 |
|
199.229431 263.125122 |
|
209.067017 4372.046387 |
|
210.982666 1582.077881 |
|
210.998627 4457.635742 |
|
211.003006 1945.980347 |
|
211.018677 2720.68042 |
|
211.063324 53968.835938 |
|
211.099167 2104.182861 |
|
211.134628 958.409546 |
|
223.807495 268.605865 |
|
224.227295 257.032623 |
|
225.277191 235.005798 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=231.01 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl |
|
INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058257 |
|
SCANS=1372 |
|
70.378105 1648.021729 |
|
72.368965 1354.579956 |
|
81.953293 1522.714233 |
|
84.756477 1541.567871 |
|
84.798126 1390.645142 |
|
89.331841 1459.452637 |
|
92.050453 3030.663086 |
|
92.995689 1857.097168 |
|
94.78141 1659.676147 |
|
103.478104 1471.693237 |
|
106.360573 1390.290527 |
|
107.891548 1394.598511 |
|
109.048279 1575.129761 |
|
116.995857 14711.948242 |
|
117.45636 1494.318604 |
|
118.211311 1345.593262 |
|
121.980423 8490.950195 |
|
128.616989 1472.669922 |
|
130.551926 1350.164307 |
|
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|
133.331985 1906.213867 |
|
134.040512 1531.528809 |
|
137.719376 1679.321777 |
|
140.961121 1763.814575 |
|
140.996048 1730.61377 |
|
149.975494 198518.609375 |
|
152.896805 2573.991699 |
|
156.955521 2654.874268 |
|
159.972839 356030.53125 |
|
160.024185 1476.227905 |
|
160.038101 3335.056641 |
|
166.011246 2429.213135 |
|
171.707901 1764.746216 |
|
180.948486 1647.270142 |
|
182.9879 12364.077148 |
|
184.876678 1834.435791 |
|
184.950607 6294.784668 |
|
185.885208 1788.325439 |
|
185.95195 1018021.9375 |
|
186.017426 19319.210938 |
|
186.021103 1782.456421 |
|
187.967514 6589.596191 |
|
190.993103 8022.620605 |
|
195.474304 2202.072754 |
|
210.98262 7859.163574 |
|
210.999344 7290.004883 |
|
230.918045 2003.437866 |
|
231.009613 1685444.75 |
|
231.075424 41036.53125 |
|
231.104553 3418.071289 |
|
231.764114 1524.953247 |
|
238.72438 1553.099243 |
|
239.654236 1551.676758 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=309.025 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F |
|
INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058264 |
|
SCANS=1772 |
|
70.499237 11121.253906 |
|
75.340157 11368.794922 |
|
78.74511 11375.603516 |
|
81.121902 12181.450195 |
|
82.531464 11538.429688 |
|
83.066193 11395.354492 |
|
93.014458 371775.28125 |
|
104.146309 11710.199219 |
|
112.22921 13030.732422 |
|
113.021111 1364730.875 |
|
113.023102 29283.671875 |
|
126.011887 579879.0 |
|
131.103745 13576.740234 |
|
137.098724 13550.517578 |
|
142.201431 12900.200195 |
|
143.305588 12049.810547 |
|
151.006912 1268025.375 |
|
156.026749 741181.5625 |
|
160.75975 12715.168945 |
|
188.774979 12298.321289 |
|
196.305222 13737.850586 |
|
210.064194 13710.392578 |
|
211.907166 12777.15332 |
|
221.498367 12650.871094 |
|
223.56076 12443.246094 |
|
246.012863 58054.746094 |
|
251.127548 11989.155273 |
|
265.281525 12279.414062 |
|
267.611328 12599.55957 |
|
274.779297 16009.441406 |
|
288.99176 15209.018555 |
|
289.018494 988983.75 |
|
309.025085 114719.546875 |
|
309.150269 13360.837891 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=273.057 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Neburon_C12H16Cl2N2O_Urea, N-butyl-N'-(3,4-dichlorophenyl)-N-methyl- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl |
|
INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058267 |
|
SCANS=1860 |
|
78.565781 6452.944824 |
|
80.555191 6958.725586 |
|
85.259598 7028.074707 |
|
85.964752 7633.516113 |
|
93.619781 6547.099121 |
|
96.819359 6931.334473 |
|
103.186424 6531.01709 |
|
104.954704 26946.664062 |
|
112.697258 6974.170898 |
|
118.455429 18902.011719 |
|
121.980431 12895.924805 |
|
123.995911 39489.359375 |
|
143.397552 7781.064941 |
|
149.975479 614264.375 |
|
149.978531 12004.375 |
|
152.465088 7163.355957 |
|
153.226852 7300.218262 |
|
159.920059 9245.451172 |
|
159.972839 7964397.5 |
|
160.002106 7543.385742 |
|
160.027054 29414.501953 |
|
166.598648 7256.82373 |
|
185.95195 2804349.5 |
|
187.967514 12190.744141 |
|
216.994354 184885.84375 |
|
227.856873 10997.932617 |
|
231.525848 7929.888184 |
|
243.581482 7564.797852 |
|
273.057068 6887249.5 |
|
273.177979 11251.418945 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=357.026 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Triflumuron_C15H10ClF3N2O3_Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl |
|
INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058269 |
|
SCANS=1944 |
|
72.815125 6362.656738 |
|
73.359489 6575.768066 |
|
76.595413 7062.664062 |
|
79.027885 6684.683594 |
|
81.838531 6576.907227 |
|
84.990295 2102948.5 |
|
90.248634 6320.805664 |
|
93.969177 7144.137207 |
|
97.547714 6882.875488 |
|
106.029968 10862.045898 |
|
107.03775 41890.042969 |
|
107.199173 6163.004395 |
|
108.57618 6668.574707 |
|
110.041199 181349.265625 |
|
116.264999 6284.269043 |
|
119.208633 5944.505371 |
|
121.417252 6119.970215 |
|
135.039307 7162.72168 |
|
141.214264 6824.635254 |
|
147.499725 6818.415527 |
|
148.209137 6701.348145 |
|
152.356674 6905.377441 |
|
153.954041 8198.143555 |
|
153.956757 9424.683594 |
|
154.006607 6386001.5 |
|
154.058273 11903.78125 |
|
158.906799 6439.624512 |
|
161.916306 6136.927246 |
|
163.944672 7397.185059 |
|
176.032806 2007122.875 |
|
179.881943 7245.501465 |
|
186.695587 6082.802246 |
|
190.733627 6918.004395 |
|
201.028641 27225.001953 |
|
214.737564 7512.961426 |
|
251.343781 7538.822266 |
|
269.077972 8391.760742 |
|
269.81424 6015.51416 |
|
284.895416 7475.662598 |
|
300.026276 7593.951172 |
|
314.020233 124276.195312 |
|
321.049011 10235.746094 |
|
324.972351 6372.055664 |
|
344.995422 7290.296387 |
|
345.826599 6791.981445 |
|
356.997284 10512.073242 |
|
357.026062 112693.210938 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=458.975 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F |
|
INCHI= |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058272 |
|
SCANS=2104 |
|
72.532021 14261.756836 |
|
75.040512 13002.796875 |
|
77.03508 13754.173828 |
|
77.657074 14962.931641 |
|
85.534691 13165.650391 |
|
93.014267 140923.75 |
|
94.994682 34601.6875 |
|
96.99041 502143.9375 |
|
109.601524 14187.291992 |
|
109.956924 15952.225586 |
|
110.041183 95987.984375 |
|
113.020851 702869.0 |
|
114.214249 16208.800781 |
|
116.996803 383072.3125 |
|
124.254982 15261.820312 |
|
128.928162 14214.973633 |
|
136.020233 107598.085938 |
|
140.159714 16246.461914 |
|
142.121429 15435.011719 |
|
156.026749 499341.0 |
|
157.025497 14606.927734 |
|
158.00386 16061.329102 |
|
160.449387 17552.105469 |
|
169.171036 14830.944336 |
|
173.951813 94797.828125 |
|
174.896851 19283.285156 |
|
174.90123 13332.811523 |
|
174.905624 15994.574219 |
|
174.959946 12065792.0 |
|
175.020874 27527.769531 |
|
175.653473 16393.521484 |
|
185.111771 14238.229492 |
|
185.95195 998245.8125 |
|
198.857819 18412.634766 |
|
199.954956 392079.4375 |
|
201.94693 188655.765625 |
|
210.013641 17221.335938 |
|
215.942322 32929.851562 |
|
233.26825 15035.87793 |
|
235.949112 124696.320312 |
|
240.998016 27425.371094 |
|
255.95517 844376.5 |
|
258.000305 200307.171875 |
|
261.928314 27891.583984 |
|
275.961304 5978440.0 |
|
284.987823 277691.25 |
|
293.977539 143127.828125 |
|
294.960907 170701.53125 |
|
300.947723 23420.568359 |
|
300.95636 780346.5 |
|
301.990356 943787.875 |
|
302.998444 33821.648438 |
|
307.334351 16402.861328 |
|
320.964447 23263.361328 |
|
338.974365 53017.261719 |
|
357.556183 16916.185547 |
|
359.001892 34777.929688 |
|
371.561371 16724.712891 |
|
381.540833 14595.443359 |
|
386.84433 16060.34375 |
|
394.558929 18799.355469 |
|
394.979279 18961.248047 |
|
395.962677 152691.046875 |
|
402.991821 783459.0625 |
|
413.396942 15729.222656 |
|
415.968109 73530.359375 |
|
422.999207 224032.484375 |
|
427.456482 17222.720703 |
|
438.875671 17487.960938 |
|
438.969452 3784278.5 |
|
458.975616 25052.765625 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=491.005 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
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END IONS |
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BEGIN IONS |
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PEPMASS=472.994 |
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CHARGE=1 |
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MSLEVEL=2 |
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SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
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FILENAME=Pesticide_Mix3_neg.mzXML |
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
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NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M-H2O-H |
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PI=Dorrestein/Touboul |
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SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
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INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
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INCHIAUX=N/A |
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PUBMED=n/a |
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TAGS= |
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LIBRARYQUALITY=1 |
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END IONS |
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BEGIN IONS |
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SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
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FILENAME=Pesticide_Mix3_neg.mzXML |
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SEQ=*..* |
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
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NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M+Cl |
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PI=Dorrestein/Touboul |
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SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
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INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
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LIBRARYQUALITY=1 |
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END IONS |
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BEGIN IONS |
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|
PI=Dorrestein/Touboul |
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TAGS= |
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LIBRARYQUALITY=1 |
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|
END IONS |
|
BEGIN IONS |
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PEPMASS=508.971 |
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MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
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SEQ=*..* |
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IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide M-H |
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PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
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SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F |
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INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) |
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INCHIAUX=N/A |
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TAGS= |
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LIBRARYQUALITY=1 |
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432.981384 17416.542969 |
|
445.958893 43903.425781 |
|
452.988678 346271.59375 |
|
456.893433 11212.665039 |
|
462.733948 11331.806641 |
|
468.958923 15838.735352 |
|
488.965851 51068.511719 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=458.975 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF |
|
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F |
|
INCHI= |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058291 |
|
SCANS=583 |
|
96.990273 325.0 |
|
113.019699 271.0 |
|
156.021851 303.0 |
|
164.267685 115.0 |
|
166.010162 95.0 |
|
174.960129 4742.0 |
|
185.950363 163.0 |
|
186.810516 57.0 |
|
197.455139 133.0 |
|
199.953278 223.0 |
|
203.935562 192.0 |
|
213.449371 111.0 |
|
235.019699 173.0 |
|
255.956039 695.0 |
|
257.991821 189.0 |
|
261.929169 213.0 |
|
275.963074 7400.0 |
|
284.986603 249.0 |
|
291.005737 226.0 |
|
293.973022 272.0 |
|
294.958649 173.0 |
|
295.274719 423.0 |
|
300.955811 1442.0 |
|
301.953064 388.0 |
|
301.99057 643.0 |
|
320.962463 129.0 |
|
327.003296 176.0 |
|
337.966064 121.0 |
|
338.953949 208.0 |
|
395.951874 462.0 |
|
402.993042 1066.0 |
|
414.937866 89.0 |
|
422.993927 600.0 |
|
438.967743 8274.0 |
|
439.965973 74.0 |
|
442.233429 119.0 |
|
458.971405 118.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=487.029 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F |
|
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058293 |
|
SCANS=2284 |
|
70.758507 3126.712646 |
|
71.311623 3458.524902 |
|
76.018776 41127.238281 |
|
82.707054 3314.612549 |
|
85.694748 2767.606445 |
|
88.390137 3312.405518 |
|
91.927444 4461.829102 |
|
93.014389 65007.410156 |
|
95.013611 36654.273438 |
|
103.17849 3261.982666 |
|
104.014107 209602.578125 |
|
111.819832 3446.415039 |
|
113.02108 257369.1875 |
|
113.023102 6772.396973 |
|
119.372086 3626.891357 |
|
122.024864 4512.128418 |
|
124.020393 52496.152344 |
|
131.941055 3363.581299 |
|
137.359085 4091.438232 |
|
147.720459 3515.55127 |
|
150.023804 85253.367188 |
|
156.027161 308835.34375 |
|
156.030457 3973.61084 |
|
156.306168 3559.456543 |
|
163.707993 3732.536133 |
|
165.774155 4461.603516 |
|
178.988159 181538.59375 |
|
185.008514 3598.356934 |
|
194.983231 203374.625 |
|
219.599365 4120.1875 |
|
220.038345 4937.722656 |
|
222.9785 13033.578125 |
|
238.048416 28174.111328 |
|
243.622101 4103.203125 |
|
248.033371 25966.625 |
|
249.017593 21813.578125 |
|
256.015381 19856.234375 |
|
264.004364 3919.273193 |
|
265.824371 3649.607178 |
|
269.036743 38259.664062 |
|
278.159454 3739.652588 |
|
282.625061 4016.87915 |
|
283.002625 46484.15625 |
|
284.010132 83609.070312 |
|
289.044098 53056.960938 |
|
289.121124 3595.767578 |
|
303.503143 5062.706055 |
|
304.009064 3955.464355 |
|
304.016418 625107.5625 |
|
327.017181 4542.858887 |
|
329.01178 434703.84375 |
|
330.08728 4405.793945 |
|
356.18454 3932.313721 |
|
367.049469 6917.507324 |
|
411.040894 104147.460938 |
|
447.017273 90002.015625 |
|
467.024139 28816.701172 |
|
481.574249 3803.714844 |
|
487.030762 8503.919922 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=491.005 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF |
|
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058295 |
|
SCANS=603 |
|
113.025673 181.0 |
|
113.732895 135.0 |
|
140.996765 385.0 |
|
156.023544 199.0 |
|
162.978363 529.0 |
|
165.99028 354.0 |
|
167.983658 888.0 |
|
195.949631 182.0 |
|
224.040848 147.0 |
|
245.604507 89.0 |
|
254.256958 246.0 |
|
305.015839 4201.0 |
|
305.11969 250.0 |
|
306.377228 176.0 |
|
306.84256 141.0 |
|
307.428467 251.0 |
|
307.992249 3028.0 |
|
308.384766 139.0 |
|
308.555634 92.0 |
|
309.200439 141.0 |
|
319.005646 132.0 |
|
332.990784 996.0 |
|
358.964722 200.0 |
|
361.99762 123.0 |
|
378.968262 156.0 |
|
427.995544 123.0 |
|
431.038269 157.0 |
|
435.011902 258.0 |
|
448.007202 229.0 |
|
450.995361 119.0 |
|
470.792145 243.0 |
|
471.001068 6250.0 |
|
491.008026 324.0 |
|
499.450134 331.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=526.981 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF |
|
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058297 |
|
SCANS=613 |
|
84.990929 253.0 |
|
113.018829 515.0 |
|
141.008362 213.0 |
|
156.024124 1275.0 |
|
162.978348 411.0 |
|
167.990494 221.0 |
|
197.476715 108.0 |
|
201.999298 167.0 |
|
226.484467 107.0 |
|
231.191574 163.0 |
|
259.168518 173.0 |
|
305.013245 2901.0 |
|
307.007812 164.0 |
|
307.992523 1211.0 |
|
332.985657 737.0 |
|
334.996643 193.0 |
|
343.003113 140.0 |
|
351.985352 220.0 |
|
353.983521 149.0 |
|
406.992065 256.0 |
|
427.994904 431.0 |
|
450.992828 108.0 |
|
455.029694 155.0 |
|
458.978271 112.0 |
|
471.000824 8043.0 |
|
491.005646 1766.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=537.956 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix3_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F |
|
INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058298 |
|
SCANS=2341 |
|
75.810188 3126.193848 |
|
78.770966 3317.036133 |
|
88.226799 3656.88916 |
|
93.014473 46047.585938 |
|
102.751106 3655.586426 |
|
104.686234 3774.529297 |
|
110.041191 15217.682617 |
|
113.020851 264999.71875 |
|
113.02253 3453.859863 |
|
120.560463 3984.24292 |
|
136.020569 28083.068359 |
|
155.240372 3765.404053 |
|
156.026779 125964.5625 |
|
158.211777 3805.086914 |
|
172.330139 3534.821533 |
|
173.952362 42897.851562 |
|
174.959961 1388672.125 |
|
179.983841 42243.011719 |
|
180.05658 3903.905273 |
|
186.881439 3816.999023 |
|
187.267944 4270.926758 |
|
194.287292 3654.236572 |
|
194.626816 3906.626221 |
|
195.978882 213054.984375 |
|
199.955582 92918.703125 |
|
199.95961 3950.148682 |
|
201.057053 4203.204102 |
|
211.109894 4233.100098 |
|
219.540726 3872.95874 |
|
225.886993 3748.057617 |
|
236.346619 3944.770996 |
|
260.37915 5035.790039 |
|
261.921295 3737.178223 |
|
262.527496 3870.143555 |
|
271.291656 3611.044434 |
|
282.989349 9243.869141 |
|
284.987823 23197.347656 |
|
293.977234 27421.484375 |
|
294.96109 23950.089844 |
|
318.966492 66927.398438 |
|
338.974304 46938.941406 |
|
354.942871 877385.75 |
|
364.468842 3956.247803 |
|
366.029388 4644.686035 |
|
379.937714 159831.921875 |
|
395.536469 3834.003174 |
|
401.272736 4589.171387 |
|
402.007721 104937.414062 |
|
402.991852 3871.106445 |
|
445.99704 121495.1875 |
|
473.959595 7311.916016 |
|
474.944519 37810.460938 |
|
481.972229 30874.28125 |
|
488.010956 3692.685547 |
|
494.950806 8020.021484 |
|
517.95166 464485.8125 |
|
517.971008 9207.316406 |
|
537.478149 4024.640137 |
|
545.672913 4143.660645 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=508.971 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF |
|
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F |
|
INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058300 |
|
SCANS=623 |
|
75.7108 169.0 |
|
85.95816 168.0 |
|
146.986938 1880.0 |
|
154.004288 197.0 |
|
155.035156 91.0 |
|
156.026962 308.0 |
|
158.564255 136.0 |
|
162.821457 231.0 |
|
163.096039 200.0 |
|
163.562347 215.0 |
|
164.277771 110.0 |
|
167.930573 310.0 |
|
173.947968 165.0 |
|
174.957779 8105.0 |
|
175.967987 173.0 |
|
177.929245 117.0 |
|
189.908875 94.0 |
|
199.956284 271.0 |
|
201.946716 7375.0 |
|
249.563171 490.0 |
|
258.000244 144.0 |
|
284.990997 587.0 |
|
285.951508 495.0 |
|
301.993896 376.0 |
|
302.995087 426.0 |
|
305.947937 656.0 |
|
325.957764 17007.0 |
|
338.922546 207.0 |
|
338.976074 6309.0 |
|
350.717041 259.0 |
|
350.947723 431.0 |
|
351.939697 114.0 |
|
361.991241 170.0 |
|
365.006439 132.0 |
|
371.390594 154.0 |
|
412.992859 128.0 |
|
432.984009 142.0 |
|
445.962463 461.0 |
|
452.988281 1967.0 |
|
468.964661 286.0 |
|
488.973419 430.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=182.005 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix1_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC(=O)NP(=O)(OC)SC |
|
INCHI=InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058303 |
|
SCANS=42 |
|
75.096458 205.672134 |
|
78.958755 59449.738281 |
|
81.704353 219.397141 |
|
87.040894 214.359955 |
|
87.876038 216.880508 |
|
88.577194 226.319199 |
|
91.18782 245.073746 |
|
92.919777 1104.349243 |
|
92.993736 446.473267 |
|
93.920334 965.867432 |
|
93.997002 526.465698 |
|
94.916969 3014.461182 |
|
94.918274 300.671417 |
|
94.99025 10583.603516 |
|
100.973427 217.857315 |
|
101.975006 5877.550293 |
|
103.12278 297.563965 |
|
103.990677 48730.992188 |
|
103.992668 567.668152 |
|
104.308235 222.421265 |
|
123.348885 230.701828 |
|
130.799835 228.800705 |
|
133.986374 249.415314 |
|
134.001511 3393.503418 |
|
136.017151 33200.535156 |
|
136.910019 411.487793 |
|
136.983749 365.019684 |
|
137.910385 265.832611 |
|
137.913452 289.602356 |
|
137.987183 2151.223877 |
|
138.019897 361.831451 |
|
138.056046 297.771484 |
|
138.871277 270.085266 |
|
138.906982 539.579224 |
|
139.994141 476.601257 |
|
140.978134 107802.96875 |
|
146.868744 876.013489 |
|
149.140945 240.698868 |
|
149.581161 247.65918 |
|
151.243408 236.902542 |
|
151.81311 250.818054 |
|
151.957809 380.134338 |
|
155.882568 297.188293 |
|
159.451523 228.095322 |
|
175.893219 294.967224 |
|
181.837662 379.33847 |
|
181.977295 1082.812622 |
|
182.004684 30183.724609 |
|
182.009323 524.393066 |
|
184.108841 284.966248 |
|
188.843765 277.326111 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=487.029 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF |
|
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F |
|
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058305 |
|
SCANS=643 |
|
104.012474 488.0 |
|
113.020218 963.0 |
|
122.027946 193.0 |
|
150.020645 186.0 |
|
156.023529 679.0 |
|
178.992264 647.0 |
|
189.026642 167.0 |
|
194.983429 1109.0 |
|
222.97522 167.0 |
|
248.032288 383.0 |
|
263.9953 155.0 |
|
266.056305 163.0 |
|
269.041962 120.0 |
|
284.010803 1096.0 |
|
289.042725 402.0 |
|
304.018463 5264.0 |
|
321.00238 94.0 |
|
329.014923 1756.0 |
|
329.995117 194.0 |
|
347.404602 207.0 |
|
348.007568 159.0 |
|
363.034241 148.0 |
|
411.038239 1628.0 |
|
423.63916 101.0 |
|
427.001343 103.0 |
|
444.028992 266.0 |
|
447.014984 1089.0 |
|
447.581421 111.0 |
|
467.012268 441.0 |
|
487.021729 157.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=201.1 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Dinotefuran_C7H14N4O3_Guanidine, N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CN=C(NCC1CCOC1)N[N+](=O)[O-] |
|
INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058306 |
|
SCANS=38 |
|
71.027733 23093.925781 |
|
71.537651 19237.535156 |
|
73.040215 401028.25 |
|
78.542358 19775.939453 |
|
79.402397 19141.873047 |
|
80.05011 125420.25 |
|
80.236748 21995.064453 |
|
82.029366 142619.046875 |
|
82.065849 33280.800781 |
|
82.205826 19280.5 |
|
84.609589 19903.478516 |
|
86.132095 19740.677734 |
|
88.951668 20399.4375 |
|
89.339272 18848.279297 |
|
90.426201 25833.730469 |
|
92.617485 23899.625 |
|
94.010681 19055.25 |
|
96.374969 21463.513672 |
|
98.06105 98215.664062 |
|
98.136162 19611.330078 |
|
100.053505 19291.736328 |
|
100.076767 125469.53125 |
|
107.061668 19407.107422 |
|
109.077179 614907.1875 |
|
110.061188 114163.554688 |
|
111.092697 47289.8125 |
|
115.974823 21509.005859 |
|
117.042122 48021.691406 |
|
121.077255 31274.802734 |
|
124.0644 22565.787109 |
|
126.325096 23084.607422 |
|
127.087761 45155.34375 |
|
127.980865 20589.125 |
|
129.149963 20198.210938 |
|
132.287125 21266.578125 |
|
138.188187 21035.707031 |
|
139.087799 431434.6875 |
|
144.948044 21595.826172 |
|
155.09462 22858.933594 |
|
157.098145 165819.203125 |
|
171.089096 32269.355469 |
|
187.020874 27100.730469 |
|
200.998276 50467.4375 |
|
201.021927 27232.902344 |
|
201.09967 8135313.5 |
|
211.037918 25212.037109 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=537.956 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF |
|
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F |
|
INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058309 |
|
SCANS=659 |
|
78.603043 180.0 |
|
113.018112 433.0 |
|
146.984344 262.0 |
|
156.024292 445.0 |
|
173.953201 80.0 |
|
174.502548 103.0 |
|
174.957642 3978.0 |
|
176.035294 229.0 |
|
192.028091 147.0 |
|
195.980057 1115.0 |
|
196.712128 138.0 |
|
197.98909 186.0 |
|
212.219528 80.0 |
|
227.757782 79.0 |
|
237.006027 203.0 |
|
273.989471 148.0 |
|
284.985565 265.0 |
|
293.974915 134.0 |
|
314.985352 162.0 |
|
318.96402 397.0 |
|
338.974335 126.0 |
|
352.974274 95.0 |
|
354.540771 104.0 |
|
354.941895 11840.0 |
|
355.957428 184.0 |
|
379.358368 193.0 |
|
379.93515 979.0 |
|
380.032013 88.0 |
|
380.927582 120.0 |
|
397.059601 248.0 |
|
402.005219 958.0 |
|
412.998138 123.0 |
|
418.065765 229.0 |
|
445.99231 1769.0 |
|
473.960419 248.0 |
|
474.937286 288.0 |
|
475.402283 99.0 |
|
481.966919 754.0 |
|
494.958984 523.0 |
|
517.002258 144.0 |
|
517.205933 139.0 |
|
517.952942 6760.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=228.039 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Flonicamid_C9H6F3N3O_N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N |
|
INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058310 |
|
SCANS=732 |
|
71.488609 10459.902344 |
|
75.193062 9991.97168 |
|
75.756073 9608.24707 |
|
81.009056 3064015.75 |
|
82.399002 10668.648438 |
|
95.646156 9890.357422 |
|
108.28009 9473.55957 |
|
112.773926 10638.604492 |
|
125.065948 11491.947266 |
|
129.004944 10350.730469 |
|
140.082657 10583.995117 |
|
144.127625 11081.182617 |
|
144.952179 10602.414062 |
|
146.022461 649327.125 |
|
151.297333 10217.958984 |
|
153.8685 10301.329102 |
|
188.02681 161841.53125 |
|
204.467758 10327.65332 |
|
208.03299 17237.978516 |
|
222.037994 11834.775391 |
|
228.039719 2163029.75 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=384.975 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C |
|
INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058312 |
|
SCANS=443 |
|
150.961197 191.0 |
|
174.005707 182.0 |
|
198.948196 722.0 |
|
199.949173 192.0 |
|
201.951874 206.0 |
|
206.544968 95.0 |
|
225.957642 294.0 |
|
231.004288 243.0 |
|
239.97377 407.0 |
|
244.964264 183.0 |
|
251.97789 184.0 |
|
256.003418 107.0 |
|
278.9776 499.0 |
|
305.985931 549.0 |
|
306.997101 2325.0 |
|
308.996948 218.0 |
|
334.975586 438.0 |
|
364.968811 153.0 |
|
384.975494 10655.0 |
|
385.966583 94.0 |
|
386.970795 90.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=269.081 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Nitenpyram_C11H15ClN4O2_N'-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N-methyl-2-nitro-1,1-ethenediamine M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCN(C)C(=C[N+](=O)[O-])NCC1=CN=C(C=C1)Cl |
|
INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(2)11(8-16(17)18)14-7-9-4-5-10(12)13-6-9/h4-6,8,14H,3,7H2,1-2H3 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058313 |
|
SCANS=40 |
|
75.465309 1366.074585 |
|
75.709343 1349.457275 |
|
76.208084 1446.408447 |
|
76.466202 1318.845093 |
|
78.460228 1258.779297 |
|
78.580009 1401.437866 |
|
79.516785 1302.328003 |
|
80.34919 1318.604248 |
|
83.024925 2286.040527 |
|
85.040688 7712.203125 |
|
86.447441 1402.702637 |
|
89.518562 1420.73938 |
|
97.050903 1451.651001 |
|
101.035774 32562.253906 |
|
101.037292 1806.483154 |
|
102.389999 1457.49231 |
|
104.984825 2106.62915 |
|
110.036308 12512.858398 |
|
111.99633 21775.757812 |
|
116.996201 3031.433838 |
|
119.025543 1549.736572 |
|
121.547775 1595.015991 |
|
123.514496 1520.087402 |
|
125.059982 2095.236572 |
|
127.657387 1575.767944 |
|
129.95517 1365.399414 |
|
132.979691 5737.225586 |
|
144.991089 1787.039795 |
|
151.007172 16581.931641 |
|
157.225433 1423.115723 |
|
158.731689 1479.014526 |
|
163.346512 1520.174072 |
|
164.997467 2770.925049 |
|
165.994568 2495.322266 |
|
167.002274 2131.789795 |
|
169.05426 2270.569092 |
|
172.886627 1778.508911 |
|
172.977219 1750.742798 |
|
174.165863 1550.928345 |
|
177.022827 2676.262939 |
|
177.541153 1691.815308 |
|
178.018372 2734.958008 |
|
179.002472 3053.208008 |
|
183.033783 3640.597412 |
|
184.646851 1532.098999 |
|
185.003769 2732.586914 |
|
191.026123 10580.866211 |
|
192.033768 15813.931641 |
|
193.041306 10814.629883 |
|
198.994263 1761.947632 |
|
203.014206 5302.355469 |
|
205.041641 5921.751953 |
|
206.01355 2885.323486 |
|
206.049774 37759.390625 |
|
207.021103 13625.307617 |
|
210.044739 1593.993652 |
|
220.06546 8174.585449 |
|
221.024536 13276.310547 |
|
222.080856 39409.222656 |
|
236.239853 2234.260254 |
|
244.162247 1532.943481 |
|
249.073547 1503.750854 |
|
251.070969 9891.462891 |
|
262.439789 1521.33313 |
|
269.081879 63220.917969 |
|
279.285004 1650.996216 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=254.045 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Pymetrozine_C10H11N5O_(E)-4,5-Dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one M+K-2H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2 |
|
INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058317 |
|
SCANS=884 |
|
70.003845 246.715271 |
|
74.725365 252.824051 |
|
77.65255 270.032776 |
|
85.287811 266.715057 |
|
85.999191 24820.123047 |
|
86.000511 561.685608 |
|
86.484047 246.809708 |
|
92.885658 281.303497 |
|
93.432137 289.714325 |
|
95.712517 215.064163 |
|
96.275879 264.006531 |
|
96.709457 281.458893 |
|
98.925407 261.101562 |
|
100.503563 225.727478 |
|
101.941376 251.957291 |
|
107.684593 241.729324 |
|
109.037773 225.902481 |
|
109.100983 233.304367 |
|
110.905235 241.248505 |
|
111.995857 996.720215 |
|
117.045731 413.455872 |
|
120.074455 295.724823 |
|
124.074234 245.455338 |
|
124.787483 237.767181 |
|
126.011551 1445.849854 |
|
128.034103 652.296082 |
|
145.574936 273.771881 |
|
153.022446 75320.53125 |
|
164.909042 252.21843 |
|
175.273209 275.631897 |
|
179.997025 542.628906 |
|
195.328613 295.754272 |
|
196.101913 255.563812 |
|
201.050308 275.496063 |
|
207.044556 4027.952148 |
|
210.044022 6919.461914 |
|
230.065887 256.506836 |
|
233.988083 622.810852 |
|
236.035049 279.074432 |
|
242.080521 246.973282 |
|
254.045197 158700.890625 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=434.931 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
|
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058319 |
|
SCANS=575 |
|
93.45182 86.0 |
|
96.816017 68.0 |
|
131.315475 174.0 |
|
149.970917 78.0 |
|
162.584579 128.0 |
|
170.006256 553.0 |
|
179.135818 118.0 |
|
182.00441 264.0 |
|
183.018814 924.0 |
|
217.988495 892.0 |
|
235.938675 185.0 |
|
242.983215 87.0 |
|
243.990479 174.0 |
|
244.920349 140.0 |
|
245.98819 240.0 |
|
249.221024 241.0 |
|
249.960327 2380.0 |
|
252.995941 63.0 |
|
253.987289 388.0 |
|
267.992706 195.0 |
|
277.957001 1898.0 |
|
278.014679 192.0 |
|
278.989136 84.0 |
|
281.996643 359.0 |
|
287.961212 394.0 |
|
288.110107 94.0 |
|
317.275757 151.0 |
|
317.969757 4346.0 |
|
318.74527 38.0 |
|
319.963287 204.0 |
|
321.125732 218.0 |
|
329.574677 87.0 |
|
329.817413 158.0 |
|
329.95993 12113.0 |
|
332.210022 253.0 |
|
332.961914 281.0 |
|
333.2742 143.0 |
|
333.346558 44.0 |
|
348.93222 363.0 |
|
350.988983 255.0 |
|
364.93689 90.0 |
|
365.931549 943.0 |
|
398.961151 351.0 |
|
434.940216 229.0 |
|
462.452972 30.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=470.908 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
|
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058321 |
|
SCANS=567 |
|
150.556747 252.0 |
|
170.0056 157.0 |
|
242.987808 425.0 |
|
249.960526 134.0 |
|
268.143707 187.0 |
|
277.956909 344.0 |
|
280.971954 120.0 |
|
282.001862 305.0 |
|
287.969849 145.0 |
|
317.971588 961.0 |
|
329.960052 4870.0 |
|
332.970032 298.0 |
|
347.989929 156.0 |
|
364.930634 186.0 |
|
365.938751 600.0 |
|
390.977448 129.0 |
|
398.951355 706.0 |
|
434.932098 609.0 |
|
975.845459 121.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=681.016 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
|
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058328 |
|
SCANS=572 |
|
72.276527 191.0 |
|
80.04277 121.0 |
|
83.558357 101.0 |
|
87.360497 42.0 |
|
93.553505 65.0 |
|
94.032616 114.0 |
|
101.142952 208.0 |
|
107.393723 111.0 |
|
108.358002 179.0 |
|
110.24353 84.0 |
|
118.108566 157.0 |
|
123.142632 73.0 |
|
126.90435 1913.0 |
|
127.119835 56.0 |
|
127.65377 85.0 |
|
131.913498 671.0 |
|
133.420013 91.0 |
|
133.56546 155.0 |
|
133.946671 137.0 |
|
136.97052 245.0 |
|
137.026413 212.0 |
|
137.134155 118.0 |
|
137.630234 137.0 |
|
139.939148 80.0 |
|
141.273163 139.0 |
|
148.700806 333.0 |
|
149.90625 169.0 |
|
149.969391 92.0 |
|
150.093491 129.0 |
|
152.0233 169.0 |
|
161.006393 219.0 |
|
167.012115 190.0 |
|
170.984268 203.0 |
|
172.428391 59.0 |
|
174.017944 347.0 |
|
179.831253 166.0 |
|
194.020645 3982.0 |
|
205.031494 584.0 |
|
207.540955 161.0 |
|
214.028442 12739.0 |
|
227.93306 98.0 |
|
232.039215 1036.0 |
|
234.03511 5524.0 |
|
234.126068 88.0 |
|
234.244263 72.0 |
|
251.367798 152.0 |
|
251.812149 107.0 |
|
252.045013 250.0 |
|
253.620056 188.0 |
|
253.65416 104.0 |
|
253.677979 255.0 |
|
253.964325 234.0 |
|
254.041763 156201.0 |
|
254.11232 150.0 |
|
254.251266 40.0 |
|
254.516266 162.0 |
|
254.561096 164.0 |
|
254.774002 126.0 |
|
255.043594 513.0 |
|
256.546906 104.0 |
|
256.808594 223.0 |
|
256.863953 43.0 |
|
256.903259 158.0 |
|
258.024353 371.0 |
|
258.242188 263.0 |
|
265.975677 121.0 |
|
271.428009 84.0 |
|
271.797607 95.0 |
|
271.921722 24420.0 |
|
274.048279 8897.0 |
|
274.60144 98.0 |
|
275.047791 142.0 |
|
277.964172 131.0 |
|
278.046539 185.0 |
|
375.958252 177.0 |
|
387.940704 212.0 |
|
388.98764 124.0 |
|
405.964142 215.0 |
|
406.969574 125.0 |
|
497.024933 173.0 |
|
556.109131 56.0 |
|
556.988708 135.0 |
|
681.017212 180.0 |
|
814.765747 192.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=235.109 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Cymoxanil_C7H10N4O3_(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCNC(=O)NC(=O)C(=NOC)C#N |
|
INCHI=InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058330 |
|
SCANS=1125 |
|
72.044838 32489.287109 |
|
76.033432 2112.94751 |
|
78.220329 1926.926514 |
|
78.539062 2485.62207 |
|
88.795517 2288.297363 |
|
89.476204 2342.605469 |
|
91.926003 2233.634033 |
|
92.050064 1932.575806 |
|
92.790001 1883.942993 |
|
97.448891 2170.159912 |
|
98.061066 5182.72168 |
|
99.112335 2339.184326 |
|
101.068611 2237.38623 |
|
108.082916 2194.788818 |
|
109.065331 2068.92627 |
|
109.823921 2320.863525 |
|
116.071747 472248.65625 |
|
116.07412 2962.013428 |
|
117.846771 2535.399414 |
|
123.001793 2827.762451 |
|
128.995926 2620.922119 |
|
129.484299 2288.770752 |
|
133.886871 2127.6604 |
|
136.515533 2280.920654 |
|
136.55336 2182.244629 |
|
137.799179 2270.344971 |
|
142.051178 5092.520996 |
|
142.418442 2245.243652 |
|
166.217941 2177.834229 |
|
166.993073 11341.500977 |
|
175.452194 2187.179443 |
|
194.987793 18826.222656 |
|
199.135468 2634.912354 |
|
214.99379 13804.333008 |
|
238.119476 2551.169434 |
|
259.231232 2510.677734 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=716.992 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
|
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058333 |
|
SCANS=556 |
|
94.321381 211.0 |
|
111.289886 218.0 |
|
115.528114 164.0 |
|
126.900307 470.0 |
|
127.016914 104.0 |
|
129.052887 218.0 |
|
129.273758 130.0 |
|
130.892227 169.0 |
|
146.982147 204.0 |
|
147.821121 123.0 |
|
147.851837 104.0 |
|
148.025131 192.0 |
|
167.34848 300.0 |
|
174.014481 386.0 |
|
192.044006 108.0 |
|
194.020844 2929.0 |
|
195.037521 160.0 |
|
214.028519 9674.0 |
|
215.031219 236.0 |
|
225.00386 191.0 |
|
232.038223 230.0 |
|
234.037216 2836.0 |
|
252.044998 288.0 |
|
252.974945 288.0 |
|
253.155136 114.0 |
|
253.712311 131.0 |
|
253.817444 250.0 |
|
254.041397 81695.0 |
|
255.047821 630.0 |
|
256.572754 132.0 |
|
258.026428 285.0 |
|
271.921448 14657.0 |
|
272.04657 104.0 |
|
272.924072 301.0 |
|
274.048615 9206.0 |
|
277.144897 136.0 |
|
278.855316 157.0 |
|
281.037048 146.0 |
|
291.930054 139.0 |
|
305.886719 209.0 |
|
344.998871 150.0 |
|
358.134338 180.0 |
|
378.093933 149.0 |
|
390.05777 114.0 |
|
395.035431 154.0 |
|
403.003143 134.0 |
|
405.971222 643.0 |
|
406.955566 192.0 |
|
431.983917 150.0 |
|
438.960297 152.0 |
|
448.000854 146.0 |
|
450.878326 206.0 |
|
451.852814 250.0 |
|
476.910492 112.0 |
|
492.032196 104.0 |
|
493.051086 272.0 |
|
493.825348 139.0 |
|
505.787994 264.0 |
|
544.904236 173.0 |
|
571.031799 127.0 |
|
611.040527 172.0 |
|
680.561462 99.0 |
|
681.014893 1907.0 |
|
681.217041 96.0 |
|
682.012634 112.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=479.964 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Chlorantraniliprole_C18H14BrCl2N5O2_3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br |
|
INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058334 |
|
SCANS=1564 |
|
70.171921 2795.068115 |
|
70.367195 2720.832764 |
|
70.843979 2346.035156 |
|
71.776566 2690.276611 |
|
72.251167 2728.957764 |
|
73.754585 2833.638672 |
|
78.899437 4008.813965 |
|
78.918396 1859386.0 |
|
78.937012 4990.959961 |
|
80.831085 3899.562012 |
|
85.605087 2507.392578 |
|
87.608498 2871.988281 |
|
90.827179 2657.145996 |
|
91.537224 2999.245361 |
|
91.694847 2514.043457 |
|
94.503052 3009.175293 |
|
95.038841 2977.292236 |
|
96.783012 3055.749023 |
|
96.818245 2664.619873 |
|
100.258865 6326.728516 |
|
101.603439 2563.323242 |
|
107.34462 2692.187256 |
|
119.476387 2941.19043 |
|
127.990814 17978.957031 |
|
127.993217 2811.181152 |
|
143.30072 2827.105225 |
|
144.940994 1605849.75 |
|
148.051834 5811.536133 |
|
157.930893 3731.634033 |
|
158.319427 3188.862061 |
|
165.940292 3564.800049 |
|
166.00676 56729.847656 |
|
188.931305 5378.251953 |
|
201.884369 5350.80127 |
|
201.962631 3025822.75 |
|
202.038193 5411.795898 |
|
202.859238 3321.483643 |
|
215.03862 3268.66626 |
|
222.12822 3031.274658 |
|
223.02832 271538.375 |
|
223.033005 4053.812012 |
|
232.027954 4947.661133 |
|
236.3992 3416.256104 |
|
251.669174 2913.366699 |
|
272.059418 4357.493652 |
|
293.02359 4236.173828 |
|
296.358307 2944.219482 |
|
298.909241 2980.716064 |
|
300.671875 3468.368164 |
|
305.109375 3124.975342 |
|
308.037323 19580.460938 |
|
312.210968 3038.205322 |
|
337.933838 5392.540039 |
|
350.757385 3083.024902 |
|
350.9664 105626.820312 |
|
386.965302 5039.891602 |
|
446.247223 3211.460693 |
|
483.708984 3283.13916 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=329.107 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl |
|
INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058339 |
|
SCANS=1732 |
|
71.217468 85261.578125 |
|
77.039093 506643.09375 |
|
77.574699 76159.90625 |
|
78.743614 85028.742188 |
|
80.986748 82321.328125 |
|
82.516167 80079.625 |
|
84.808685 88184.390625 |
|
100.542259 77187.226562 |
|
105.248543 81736.609375 |
|
109.415108 76744.390625 |
|
109.797424 74182.46875 |
|
110.387177 81585.398438 |
|
111.000534 622420.9375 |
|
117.007881 93287.15625 |
|
117.046005 94594.5625 |
|
120.045425 187641.25 |
|
120.99324 738083.5 |
|
120.995453 198312.421875 |
|
121.029549 263237584.0 |
|
121.064598 823973.9375 |
|
135.079132 92058.53125 |
|
135.364288 105635.5 |
|
151.006912 120882.453125 |
|
154.006592 110706.15625 |
|
154.990662 6731199.0 |
|
161.035706 780950.125 |
|
176.108078 692712.9375 |
|
181.512009 87285.828125 |
|
193.186783 89573.960938 |
|
193.628799 82860.179688 |
|
194.996918 532079.5 |
|
201.789154 88561.851562 |
|
205.934998 82505.8125 |
|
234.458969 89468.875 |
|
241.647858 90306.640625 |
|
271.027985 159692.203125 |
|
272.035919 3868541.0 |
|
273.044281 2607540.75 |
|
308.260193 98575.4375 |
|
329.106781 38326284.0 |
|
336.834595 95791.382812 |
|
340.572449 87944.8125 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=365.083 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl |
|
INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058344 |
|
SCANS=1728 |
|
73.000252 1526.31604 |
|
77.143761 1557.313477 |
|
78.183258 1627.274048 |
|
80.019379 1346.597168 |
|
80.670891 1532.144165 |
|
81.058357 1423.680176 |
|
81.962814 1276.612793 |
|
91.318939 1348.138184 |
|
93.76088 1649.92981 |
|
106.798676 1898.214355 |
|
111.000847 3403.875488 |
|
111.607605 1520.328003 |
|
120.728905 1570.051025 |
|
120.992943 1988.454102 |
|
120.994843 2180.854736 |
|
121.029884 1692632.375 |
|
121.065567 6887.116211 |
|
122.972672 1576.602539 |
|
126.453468 1560.952637 |
|
136.246613 1468.151489 |
|
141.948441 1412.994873 |
|
142.749496 1433.044189 |
|
154.990677 43511.027344 |
|
159.163162 1551.695801 |
|
161.036102 3656.761963 |
|
168.184036 1494.403198 |
|
169.757507 1597.144165 |
|
176.10817 6148.135742 |
|
188.571564 1337.634888 |
|
190.7724 1641.573608 |
|
194.025574 1641.152222 |
|
223.055923 1533.836914 |
|
228.989777 3338.666992 |
|
231.005493 1551.648193 |
|
240.990067 2158.85083 |
|
256.98468 6660.408203 |
|
264.989777 5866.868652 |
|
272.036072 25357.138672 |
|
273.044098 17215.341797 |
|
276.990448 2129.758789 |
|
278.986389 7903.838867 |
|
284.979889 7892.450195 |
|
304.985596 5478.162109 |
|
305.002014 1840.088135 |
|
311.490143 1462.389526 |
|
318.148285 1786.014893 |
|
324.991852 3546.34082 |
|
329.106873 901447.5 |
|
329.266876 1517.901489 |
|
344.97876 7013.006836 |
|
355.598663 1759.443115 |
|
364.985474 3501.301758 |
|
365.003662 5470.680664 |
|
381.392487 1771.213989 |
|
382.935577 1681.623535 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=367.203 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl |
|
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058347 |
|
SCANS=552 |
|
82.528824 151.0 |
|
93.773705 124.0 |
|
147.951981 285.0 |
|
148.747986 129.0 |
|
148.960236 138.0 |
|
149.058548 7237.0 |
|
149.309525 100.0 |
|
149.491135 97.0 |
|
154.200317 77.0 |
|
165.050537 230.0 |
|
189.064651 250.0 |
|
204.141037 106.0 |
|
310.129486 371.0 |
|
311.138489 91.0 |
|
331.095856 145.0 |
|
366.384247 169.0 |
|
367.198914 1752.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=247.032 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Fludioxinil_C12H6F2N2O2_4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N |
|
INCHI=InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058348 |
|
SCANS=1700 |
|
70.99353 70056.257812 |
|
73.614944 87521.171875 |
|
76.303444 58474.828125 |
|
76.869888 61482.414062 |
|
77.298065 60323.289062 |
|
78.827194 52338.851562 |
|
81.785019 59959.617188 |
|
85.08197 55873.488281 |
|
88.37851 57245.605469 |
|
88.513817 65275.601562 |
|
89.014435 469170.75 |
|
92.208992 69625.375 |
|
96.258842 58560.882812 |
|
114.981377 55561.804688 |
|
126.035103 2685993.75 |
|
127.03035 89871.929688 |
|
127.153343 62805.84375 |
|
132.278809 63243.832031 |
|
141.046097 65265.699219 |
|
144.045578 97921.820312 |
|
151.030319 1080215.625 |
|
152.037888 94791.390625 |
|
153.046295 1235443.75 |
|
154.030167 112430.203125 |
|
159.74231 59839.027344 |
|
160.577194 56863.894531 |
|
169.040695 809635.3125 |
|
172.020477 68525.414062 |
|
179.025208 1312163.5 |
|
180.033112 5754412.5 |
|
181.040909 6413524.0 |
|
183.036682 331299.59375 |
|
195.020172 100133.695312 |
|
197.035828 1177083.875 |
|
199.031464 1034737.25 |
|
207.019897 292264.21875 |
|
227.026428 328926.3125 |
|
227.043457 90036.898438 |
|
235.898346 66706.46875 |
|
246.924911 238243.953125 |
|
246.932281 221601.359375 |
|
247.022476 956067.125 |
|
247.032608 182163856.0 |
|
247.137085 474370.59375 |
|
262.890991 72567.023438 |
|
265.333771 67100.78125 |
|
269.780609 103181.8125 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=322.106 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Flutolanil_C17H16F3NO2_Benzamide, N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F |
|
INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058353 |
|
SCANS=1897 |
|
83.313423 302.183502 |
|
92.995506 310.898224 |
|
94.994263 330.41507 |
|
100.395416 308.671539 |
|
102.948746 332.488831 |
|
134.024734 18744.966797 |
|
144.97908 396.435333 |
|
144.981567 422.584808 |
|
145.027115 289510.5625 |
|
145.073929 498.356628 |
|
146.961319 359.518311 |
|
160.018463 333.799438 |
|
174.880981 292.356293 |
|
174.956131 701.205811 |
|
176.072159 1235.146484 |
|
189.016937 67469.21875 |
|
192.045914 517.275696 |
|
195.935303 320.338745 |
|
205.99321 407.726624 |
|
214.011902 456.26181 |
|
220.04068 367.43512 |
|
222.570877 337.108215 |
|
240.047104 14434.174805 |
|
240.053329 505.596436 |
|
241.993011 510.866669 |
|
255.990158 499.402039 |
|
258.313202 363.951996 |
|
259.468933 323.601227 |
|
260.052673 12699.446289 |
|
279.051605 1592.707764 |
|
280.059143 518.533447 |
|
281.987335 558.223816 |
|
300.611328 294.680634 |
|
301.994171 400.485291 |
|
320.111267 511.602905 |
|
321.981445 468.020966 |
|
322.011566 518.046204 |
|
322.106171 97915.03125 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=397.213 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M+FA-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C |
|
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058354 |
|
SCANS=582 |
|
75.623543 120.0 |
|
105.074944 127.0 |
|
129.142441 99.0 |
|
130.926895 119.0 |
|
148.275497 234.0 |
|
148.784241 309.0 |
|
148.905792 119.0 |
|
149.059143 10118.0 |
|
150.060501 127.0 |
|
204.139206 199.0 |
|
294.136505 183.0 |
|
349.465271 232.0 |
|
349.623169 266.0 |
|
351.016052 155.0 |
|
351.207153 10642.0 |
|
352.167999 178.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=462.944 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F |
|
INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058357 |
|
SCANS=628 |
|
123.047623 123.0 |
|
130.992355 175.0 |
|
155.768143 70.0 |
|
184.581833 127.0 |
|
201.031723 160.0 |
|
202.817169 103.0 |
|
204.347488 63.0 |
|
206.870407 217.0 |
|
222.141113 93.0 |
|
232.208725 292.0 |
|
237.440399 171.0 |
|
274.009949 183.0 |
|
304.974701 160.0 |
|
306.973755 82.0 |
|
311.170074 98.0 |
|
334.97818 526.0 |
|
337.96521 160.0 |
|
339.973846 247.0 |
|
353.936432 164.0 |
|
353.98761 146.0 |
|
365.937592 236.0 |
|
366.956696 83.0 |
|
368.967621 133.0 |
|
369.950836 712.0 |
|
373.958344 97.0 |
|
377.986816 116.0 |
|
379.966064 731.0 |
|
381.987488 247.0 |
|
385.940369 250.0 |
|
386.958038 690.0 |
|
392.99173 230.0 |
|
397.97818 6796.0 |
|
415.942413 18042.0 |
|
416.955811 146.0 |
|
426.578033 173.0 |
|
426.960419 195.0 |
|
462.945862 5805.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=341.026 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=CC(=NC(=N1)N)C |
|
INCHI=InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058358 |
|
SCANS=1805 |
|
70.242233 313.39267 |
|
72.313835 279.814453 |
|
76.562538 273.158661 |
|
80.038231 300.365326 |
|
80.955841 263.311859 |
|
92.99556 3929.714844 |
|
96.061867 331.43866 |
|
103.682373 396.177429 |
|
108.990814 1125.365601 |
|
111.996147 77453.195312 |
|
112.985802 618.158936 |
|
114.233383 374.55957 |
|
116.995903 516.545593 |
|
118.200378 319.236816 |
|
121.382072 302.315247 |
|
123.439339 304.055542 |
|
128.721207 293.24649 |
|
128.995926 335.796295 |
|
130.897537 281.431244 |
|
141.091019 302.393982 |
|
142.992889 639.917114 |
|
144.916595 328.521942 |
|
146.824539 326.396729 |
|
154.642181 324.637268 |
|
154.992996 2405.884521 |
|
155.986099 15856.251953 |
|
166.993057 1243.193726 |
|
169.027176 311.219177 |
|
170.987793 445.607056 |
|
178.992813 548.065918 |
|
186.999069 424.189514 |
|
190.169617 393.592773 |
|
190.993164 489.566193 |
|
192.989578 737.311035 |
|
194.987915 459.974304 |
|
197.002365 1139.467529 |
|
204.989304 8203.842773 |
|
205.008926 1187.636963 |
|
205.069504 400.024628 |
|
206.987442 589.875977 |
|
207.005814 311.930756 |
|
210.314255 338.086853 |
|
212.997665 1781.320068 |
|
214.99379 1772.285278 |
|
216.989792 9890.202148 |
|
217.009598 460.099884 |
|
221.00206 497.67984 |
|
222.999863 573.539246 |
|
224.861664 1475.318115 |
|
224.996048 485.332184 |
|
228.022537 5528.91748 |
|
228.989792 1327.19165 |
|
229.07692 301.16571 |
|
232.231781 324.279633 |
|
232.984711 527.390747 |
|
233.003265 1705.244751 |
|
234.99884 361.213104 |
|
236.995789 5585.973145 |
|
240.991867 1946.057617 |
|
241.008728 718.036865 |
|
244.984909 451.454468 |
|
246.818268 322.697418 |
|
250.994583 1225.663696 |
|
251.075699 1974.68335 |
|
252.990311 8216.430664 |
|
254.98671 11023.587891 |
|
255.006226 503.822968 |
|
256.984711 633.944031 |
|
257.002289 1364.832764 |
|
260.980011 1464.522949 |
|
260.998291 2589.915283 |
|
261.015015 317.165192 |
|
268.851044 671.967773 |
|
269.265472 338.84964 |
|
271.000549 708.945007 |
|
271.126495 285.793701 |
|
272.979034 1341.746826 |
|
272.995911 4493.916016 |
|
273.016479 407.266541 |
|
276.181122 300.489136 |
|
280.984985 9493.414062 |
|
281.003906 2682.179199 |
|
281.021881 526.727417 |
|
283.048096 385.502258 |
|
291.247559 352.786163 |
|
292.984375 1298.502197 |
|
293.002228 659.17804 |
|
300.99115 10034.841797 |
|
301.010559 2633.195557 |
|
307.725769 300.082489 |
|
312.24765 328.614716 |
|
312.841217 488.85022 |
|
313.827637 302.160156 |
|
320.978027 6199.258789 |
|
320.99704 9032.280273 |
|
321.017731 693.987122 |
|
340.984375 3178.500977 |
|
341.003387 7485.448242 |
|
341.026062 42703.347656 |
|
353.245911 347.590118 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=505.11 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058362 |
|
SCANS=630 |
|
83.74292 227.0 |
|
102.032654 597.0 |
|
112.098534 109.0 |
|
112.533958 185.0 |
|
115.0317 247.0 |
|
116.034981 169.0 |
|
116.060135 187.0 |
|
117.044144 795.0 |
|
137.017044 278.0 |
|
141.043777 1755.0 |
|
145.858398 89.0 |
|
146.022079 169.0 |
|
148.485184 159.0 |
|
149.258011 203.0 |
|
153.889435 164.0 |
|
156.72261 85.0 |
|
157.023895 310.0 |
|
163.945999 139.0 |
|
165.329651 72.0 |
|
171.042923 230.0 |
|
171.687454 119.0 |
|
174.15062 66.0 |
|
176.032547 179.0 |
|
199.045044 466.0 |
|
214.064865 840.0 |
|
218.055832 196.0 |
|
232.062515 276.0 |
|
234.066772 314.0 |
|
242.071152 124.0 |
|
253.069016 89.0 |
|
272.086975 769.0 |
|
274.090302 1000.0 |
|
275.088989 168.0 |
|
282.086853 444.0 |
|
285.065704 2503.0 |
|
288.346375 62.0 |
|
299.648041 132.0 |
|
300.0755 515.0 |
|
301.179138 112.0 |
|
301.355377 99.0 |
|
301.846741 228.0 |
|
301.900513 146.0 |
|
302.09201 57633.0 |
|
302.739441 144.0 |
|
302.950592 97.0 |
|
303.084625 166.0 |
|
304.971924 62.0 |
|
305.46405 98.0 |
|
328.071594 1681.0 |
|
369.12738 191.0 |
|
387.917145 58.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=367.203 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl |
|
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058363 |
|
SCANS=1872 |
|
75.195053 2241.131836 |
|
80.251228 2602.928955 |
|
80.252075 6074.421875 |
|
80.357712 2320.133789 |
|
81.410095 2297.089111 |
|
85.198029 2196.108887 |
|
87.589439 2075.885498 |
|
91.663826 2099.308838 |
|
93.034203 3103.682617 |
|
95.133377 2158.416992 |
|
100.706223 2490.367676 |
|
105.070824 748039.25 |
|
106.042137 4600.963867 |
|
112.997765 24594.167969 |
|
114.869766 2437.889893 |
|
116.612114 3121.850098 |
|
117.4114 2086.983887 |
|
119.379189 2158.495361 |
|
121.029228 4569.589844 |
|
121.065804 22493.4375 |
|
122.037323 2684.707031 |
|
127.019478 2508.830566 |
|
128.74472 2249.619141 |
|
131.957581 2730.789307 |
|
133.399933 2993.74707 |
|
133.724609 2217.864746 |
|
146.024979 37630.308594 |
|
146.836746 2324.977051 |
|
148.077011 14410.943359 |
|
149.011093 18497.625 |
|
149.060715 6426473.0 |
|
149.109055 18044.007812 |
|
149.202805 2222.432861 |
|
151.302155 2396.788086 |
|
154.990677 3164.311279 |
|
155.993927 3664.098633 |
|
156.987701 121953.84375 |
|
165.055725 108248.179688 |
|
184.842712 2672.688721 |
|
189.067444 2831.320801 |
|
194.500015 2395.844971 |
|
204.13945 153086.25 |
|
217.311569 3657.537109 |
|
222.999023 3575.613037 |
|
227.799805 3258.852539 |
|
238.994019 2644.94873 |
|
239.540802 2664.112793 |
|
240.990036 9957.880859 |
|
242.600052 2725.701904 |
|
258.999725 3064.980713 |
|
278.986359 4043.548828 |
|
281.129089 5631.454102 |
|
283.00174 3987.296875 |
|
292.07193 2362.934082 |
|
293.210388 2672.396973 |
|
295.108856 11427.65625 |
|
303.610962 2402.141846 |
|
306.982025 10112.599609 |
|
309.307556 3527.463623 |
|
310.13208 27251.755859 |
|
311.141083 68284.617188 |
|
311.36496 2441.29541 |
|
314.60022 2357.104736 |
|
320.340851 2306.781006 |
|
329.567383 2520.083252 |
|
340.641022 2425.50293 |
|
366.982758 3488.035645 |
|
367.061127 10772.131836 |
|
367.202942 1174764.625 |
|
393.244843 2962.074463 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=541.087 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058366 |
|
SCANS=613 |
|
102.037117 763.0 |
|
116.036026 337.0 |
|
117.044273 890.0 |
|
141.045883 915.0 |
|
144.272629 98.0 |
|
145.022842 85.0 |
|
146.024216 152.0 |
|
148.033066 195.0 |
|
149.167297 131.0 |
|
149.584457 119.0 |
|
149.924408 185.0 |
|
152.220535 119.0 |
|
158.021347 193.0 |
|
165.089233 134.0 |
|
171.038208 171.0 |
|
176.022781 120.0 |
|
178.913055 285.0 |
|
181.239578 172.0 |
|
199.056732 123.0 |
|
201.039413 239.0 |
|
202.992416 164.0 |
|
210.956985 110.0 |
|
214.066574 356.0 |
|
215.031891 233.0 |
|
232.054443 92.0 |
|
234.082397 687.0 |
|
239.011551 168.0 |
|
242.070908 143.0 |
|
254.073746 422.0 |
|
258.051208 88.0 |
|
268.996338 140.0 |
|
272.089478 299.0 |
|
274.093109 330.0 |
|
285.065857 2489.0 |
|
299.768066 128.0 |
|
300.07663 509.0 |
|
301.091949 217.0 |
|
301.527618 199.0 |
|
301.808105 106.0 |
|
301.927643 88.0 |
|
302.09201 73755.0 |
|
302.159241 249.0 |
|
303.086914 384.0 |
|
304.815948 99.0 |
|
328.075439 1964.0 |
|
337.003784 92.0 |
|
362.123932 153.0 |
|
370.968048 157.0 |
|
371.122345 155.0 |
|
371.821289 84.0 |
|
372.004761 126.0 |
|
400.467987 240.0 |
|
415.023926 159.0 |
|
416.977631 268.0 |
|
419.983673 121.0 |
|
435.003296 158.0 |
|
440.013092 185.0 |
|
454.02179 119.0 |
|
455.00882 102.0 |
|
473.026672 182.0 |
|
479.983398 93.0 |
|
505.071136 159.0 |
|
505.115387 1877.0 |
|
541.044373 110.0 |
|
541.090271 155.0 |
|
541.571838 148.0 |
|
630.732971 111.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=300.057 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl |
|
INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058367 |
|
SCANS=1776 |
|
70.302773 4157.065918 |
|
70.630943 318.202515 |
|
73.378426 311.469147 |
|
75.110245 312.158325 |
|
76.015495 322.980774 |
|
77.430061 310.028564 |
|
78.33577 344.904449 |
|
84.750015 382.645325 |
|
86.16243 329.541321 |
|
89.369507 353.683868 |
|
91.468521 312.408417 |
|
91.604546 331.224243 |
|
97.198883 303.966888 |
|
98.191048 404.364594 |
|
99.938492 330.581512 |
|
101.496422 324.693237 |
|
108.990799 377.570404 |
|
118.232361 368.724701 |
|
130.620239 315.189178 |
|
138.983185 648.020386 |
|
155.986084 554.081482 |
|
159.380981 340.312683 |
|
164.758972 337.251129 |
|
166.978302 3149.577637 |
|
167.986237 5330.525391 |
|
174.959946 3519.610352 |
|
176.523972 332.260468 |
|
180.99411 603.236267 |
|
182.220261 310.342987 |
|
182.973282 1948.418091 |
|
185.084991 4187.558105 |
|
187.94249 434.055511 |
|
188.227539 353.618225 |
|
191.996048 759.776611 |
|
194.001831 795.567322 |
|
195.009872 4326.125977 |
|
200.108551 406.334076 |
|
201.947021 11376.140625 |
|
202.950455 12839.874023 |
|
207.009308 344.374115 |
|
212.002289 379.256866 |
|
212.071854 1749.997559 |
|
213.080231 4430.435547 |
|
213.215988 344.05188 |
|
218.782883 363.18808 |
|
219.991135 599.544922 |
|
220.017441 684.107239 |
|
221.025421 17009.701172 |
|
223.119904 368.366943 |
|
228.103424 1327.268311 |
|
233.988068 494.837982 |
|
234.203796 1611.129639 |
|
239.996872 532.868958 |
|
248.04866 6927.643066 |
|
249.056717 72495.773438 |
|
256.097961 355.05014 |
|
260.00293 614.82605 |
|
263.964691 653.574707 |
|
264.068451 2513.075684 |
|
264.079651 456142.6875 |
|
264.192657 526.600342 |
|
266.899567 444.593781 |
|
279.990234 834.63147 |
|
280.010223 576.51001 |
|
299.916656 561.995605 |
|
299.980713 363.804688 |
|
300.057068 390160.6875 |
|
300.192749 481.738037 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=551.116 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+FA-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058373 |
|
SCANS=655 |
|
102.035988 188.0 |
|
116.038025 1117.0 |
|
117.044464 884.0 |
|
141.045273 216.0 |
|
144.585495 263.0 |
|
146.921158 282.0 |
|
150.472549 223.0 |
|
152.028793 203.0 |
|
152.613739 142.0 |
|
155.048813 223.0 |
|
156.051834 351.0 |
|
162.062134 289.0 |
|
171.039276 349.0 |
|
171.638626 388.0 |
|
199.045197 1159.0 |
|
213.062531 160.0 |
|
214.061386 310.0 |
|
232.078674 152.0 |
|
234.072418 716.0 |
|
242.078552 340.0 |
|
247.066757 152.0 |
|
252.058212 212.0 |
|
254.079865 332.0 |
|
255.08194 128.0 |
|
262.073181 324.0 |
|
264.043976 141.0 |
|
270.068909 163.0 |
|
272.069672 364.0 |
|
274.082092 1044.0 |
|
275.094208 258.0 |
|
284.068787 126.0 |
|
285.063721 2648.0 |
|
285.885254 233.0 |
|
300.053406 138.0 |
|
300.113434 170.0 |
|
300.612701 159.0 |
|
300.948212 115.0 |
|
301.079376 193.0 |
|
301.735168 187.0 |
|
301.885315 169.0 |
|
302.091614 90833.0 |
|
303.087006 118.0 |
|
328.034698 167.0 |
|
328.072876 3391.0 |
|
335.006317 131.0 |
|
388.991577 112.0 |
|
405.005676 104.0 |
|
407.023987 193.0 |
|
444.96582 211.0 |
|
450.012756 173.0 |
|
466.993988 109.0 |
|
471.021942 194.0 |
|
472.998688 180.0 |
|
505.11972 1416.0 |
|
775.556824 197.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=917.49 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside M+FA-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C |
|
INCHI=InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058377 |
|
SCANS=701 |
|
81.038612 143.0 |
|
83.0495 242.0 |
|
83.810188 194.0 |
|
84.02314 671.0 |
|
85.029549 1088.0 |
|
96.017845 274.0 |
|
99.2379 142.0 |
|
108.992432 167.0 |
|
110.038795 162.0 |
|
119.051979 303.0 |
|
121.028343 196.0 |
|
123.039864 183.0 |
|
131.0466 166.0 |
|
137.054504 210.0 |
|
137.09227 152.0 |
|
147.041702 171.0 |
|
154.050919 157.0 |
|
155.06163 163.0 |
|
159.038528 240.0 |
|
165.017548 154.0 |
|
170.072891 185.0 |
|
171.078308 211.0 |
|
179.070099 207.0 |
|
179.263229 403.0 |
|
180.987061 169.0 |
|
183.079575 161.0 |
|
184.055054 160.0 |
|
188.084488 161.0 |
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188.696671 257.0 |
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|
END IONS |
|
BEGIN IONS |
|
PEPMASS=351.208 |
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CHARGE=1 |
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MSLEVEL=2 |
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SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
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FILENAME=Pesticide_Mix4_neg.mzXML |
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SEQ=*..* |
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NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M-H |
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INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) |
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INCHIAUX=N/A |
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PUBMED=n/a |
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SUBMITUSER=mwang87 |
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TAGS= |
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LIBRARYQUALITY=1 |
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SCANS=1980 |
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70.368591 18081.451172 |
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111.267265 44784.417969 |
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123.079117 21430.619141 |
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154.775864 21565.4375 |
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217.371613 22000.837891 |
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240.857025 24294.712891 |
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275.067902 26142.892578 |
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277.135895 28575.220703 |
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284.288635 22317.324219 |
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288.231354 23050.494141 |
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294.129333 37837.433594 |
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294.137695 776780.875 |
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295.144928 814368.875 |
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306.781891 26249.546875 |
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309.308868 28037.833984 |
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351.208069 8906089.0 |
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353.668152 23302.765625 |
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357.565826 22581.744141 |
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373.847748 20186.841797 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=943.506 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Doramectin_C50H74O14_Dectomax M+FA-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O |
|
INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+ |
|
INCHIAUX=N/A |
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PUBMED=n/a |
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SUBMITUSER=mwang87 |
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TAGS= |
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LIBRARYQUALITY=1 |
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|
END IONS |
|
BEGIN IONS |
|
PEPMASS=387.184 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C |
|
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058383 |
|
SCANS=1981 |
|
70.466843 3417.420654 |
|
70.852196 2450.181396 |
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72.103294 2177.24292 |
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286.945404 2923.429688 |
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359.542999 3294.081543 |
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408.405945 2992.67041 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=462.944 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F |
|
INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
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TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058388 |
|
SCANS=2248 |
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164.981888 47189.363281 |
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177.69046 46427.660156 |
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192.978775 75490.875 |
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208.537674 48897.273438 |
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216.978516 79132.335938 |
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230.56488 50167.425781 |
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239.795135 58215.90625 |
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272.652069 50787.777344 |
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291.046112 47132.445312 |
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302.976013 166520.1875 |
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302.999756 50405.164062 |
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321.974609 50086.851562 |
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330.970825 314063.75 |
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333.973877 105770.71875 |
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334.982086 1808046.625 |
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337.944305 418653.28125 |
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337.967773 142943.3125 |
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347.973206 227056.734375 |
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349.968567 343458.8125 |
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350.977875 341094.75 |
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351.985046 262274.125 |
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365.939972 870185.1875 |
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366.947113 431599.59375 |
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368.974792 84863.304688 |
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369.951599 3385887.75 |
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370.95755 169364.1875 |
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377.971436 651752.0625 |
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379.967621 431178.3125 |
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381.983124 70903.71875 |
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385.945648 852499.25 |
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386.954407 2191959.0 |
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396.96933 82100.5 |
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397.978455 11130119.0 |
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404.951996 55066.167969 |
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415.944061 24210776.0 |
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416.951721 261596.578125 |
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420.540192 50675.46875 |
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444.52652 49439.921875 |
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462.944275 3716336.5 |
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487.717194 60157.09375 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=919.506 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Ivermectin_C48H74O14_22,23-dihydroavermectin B1 M+FA-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C |
|
INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30?,31?,33+,34-,35-,36+,37+,38-,39-,40+,41-,42?,43+,44-,45+,47+,48+/m0/s1 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058390 |
|
SCANS=757 |
|
85.034248 134.0 |
|
100.933121 156.0 |
|
101.938957 179.0 |
|
109.029472 151.0 |
|
110.040298 402.0 |
|
113.098145 382.0 |
|
115.049286 137.0 |
|
120.897858 132.0 |
|
135.039154 236.0 |
|
173.048889 134.0 |
|
179.066971 201.0 |
|
185.157364 890.0 |
|
197.094849 233.0 |
|
204.982178 133.0 |
|
219.186584 243.0 |
|
221.141083 314.0 |
|
224.444107 140.0 |
|
228.723587 161.0 |
|
229.108307 6203.0 |
|
230.112747 529.0 |
|
241.077164 134.0 |
|
276.282532 181.0 |
|
282.975677 194.0 |
|
307.004669 150.0 |
|
307.163177 130.0 |
|
325.252563 166.0 |
|
334.976868 243.0 |
|
338.183533 133.0 |
|
369.997314 217.0 |
|
376.996643 140.0 |
|
390.164185 133.0 |
|
425.242401 353.0 |
|
439.25589 206.0 |
|
461.07666 108.0 |
|
491.991364 138.0 |
|
500.967896 114.0 |
|
501.986694 159.0 |
|
502.98291 179.0 |
|
505.00647 283.0 |
|
510.992706 148.0 |
|
520.997131 124.0 |
|
531.309998 1196.0 |
|
532.306335 220.0 |
|
549.317505 135.0 |
|
551.975403 121.0 |
|
560.981262 215.0 |
|
575.26178 244.0 |
|
610.956482 98.0 |
|
634.970764 233.0 |
|
652.959351 109.0 |
|
675.952026 217.0 |
|
679.002869 129.0 |
|
693.000977 147.0 |
|
693.423035 250.0 |
|
711.004456 164.0 |
|
711.406494 115.0 |
|
761.42511 162.0 |
|
762.448669 121.0 |
|
781.031616 145.0 |
|
802.523865 134.0 |
|
811.610779 129.0 |
|
829.500305 180.0 |
|
830.520752 146.0 |
|
837.483337 1431.0 |
|
855.482666 1194.0 |
|
856.505432 416.0 |
|
873.399414 205.0 |
|
873.508301 766.0 |
|
919.033203 185.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=505.11 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058393 |
|
SCANS=2308 |
|
70.019394 38213.890625 |
|
73.349365 56972.367188 |
|
73.734612 32554.998047 |
|
73.98056 37871.414062 |
|
74.708359 41989.753906 |
|
76.415474 39458.707031 |
|
76.834908 36153.203125 |
|
78.401909 39558.707031 |
|
79.456444 35892.785156 |
|
83.414307 35489.152344 |
|
83.958199 36484.9375 |
|
84.990303 44329.847656 |
|
86.453911 38979.847656 |
|
86.524864 38672.285156 |
|
88.353691 36015.164062 |
|
89.813316 37800.519531 |
|
93.022507 40347.6875 |
|
95.057732 35542.148438 |
|
99.307983 40302.816406 |
|
102.034912 6010628.5 |
|
107.747673 40967.765625 |
|
109.813255 35153.117188 |
|
110.985306 41981.492188 |
|
115.030273 659659.0625 |
|
116.035851 47494.453125 |
|
116.038223 5479197.0 |
|
116.050667 1163842.375 |
|
117.046013 8642140.0 |
|
121.347816 36190.851562 |
|
126.035027 85099.4375 |
|
128.050583 44464.511719 |
|
131.061752 229875.265625 |
|
132.033112 50337.8125 |
|
137.021103 93572.367188 |
|
141.046112 2375978.5 |
|
141.048889 68729.445312 |
|
145.027084 513978.09375 |
|
146.024963 162229.015625 |
|
148.023209 43144.625 |
|
150.881149 44112.601562 |
|
152.031677 48691.484375 |
|
155.581726 62141.546875 |
|
156.056839 277740.625 |
|
157.02684 250328.703125 |
|
160.038132 39467.871094 |
|
166.034622 51252.492188 |
|
170.022675 63910.828125 |
|
171.042892 786142.125 |
|
176.033356 74722.546875 |
|
179.04277 188938.359375 |
|
184.787918 38210.441406 |
|
185.033585 241625.59375 |
|
199.048813 1856148.375 |
|
214.066803 1363928.625 |
|
219.057098 80244.554688 |
|
227.068619 37231.234375 |
|
227.368317 43017.542969 |
|
232.057281 208276.71875 |
|
233.064804 52817.363281 |
|
234.072891 939216.3125 |
|
235.680283 36259.136719 |
|
237.284271 39479.410156 |
|
242.072388 713921.125 |
|
243.005585 39335.992188 |
|
243.838654 38636.722656 |
|
246.05954 46234.398438 |
|
247.074051 49218.835938 |
|
252.063431 395666.65625 |
|
253.071472 41789.601562 |
|
254.079041 378271.0 |
|
258.053467 82765.976562 |
|
261.064972 82611.46875 |
|
262.079193 219253.515625 |
|
272.069824 967416.75 |
|
272.089203 78620.71875 |
|
274.085052 1897968.25 |
|
275.080933 452799.4375 |
|
280.070251 56027.007812 |
|
282.085052 314056.3125 |
|
285.064331 5342007.0 |
|
285.073425 52255.304688 |
|
300.075348 580685.3125 |
|
301.94812 80523.679688 |
|
302.077545 275597.6875 |
|
302.091248 68928760.0 |
|
302.230743 156514.671875 |
|
328.071381 2778501.0 |
|
416.121094 38663.769531 |
|
471.597473 45285.574219 |
|
500.809631 41370.320312 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=493.184 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Maxis HD qTOF |
|
FILENAME=Pesticide_mix8_BA8_01_8709.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C |
|
INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058394 |
|
SCANS=524 |
|
89.11972 120.0 |
|
101.833733 136.0 |
|
124.085495 181.0 |
|
126.103798 237.0 |
|
126.26416 124.0 |
|
136.640427 88.0 |
|
139.751297 281.0 |
|
144.04361 198.0 |
|
145.025772 6988.0 |
|
147.323715 179.0 |
|
151.09523 158.0 |
|
159.047073 841.0 |
|
164.045685 323.0 |
|
164.649521 159.0 |
|
169.018173 248.0 |
|
170.012665 250.0 |
|
176.892471 144.0 |
|
177.099213 290.0 |
|
183.041046 141.0 |
|
183.837372 112.0 |
|
186.054199 326.0 |
|
189.015671 957.0 |
|
193.144608 116.0 |
|
196.035873 244.0 |
|
196.092331 211.0 |
|
198.056 473.0 |
|
200.059921 127.0 |
|
201.092148 71.0 |
|
201.878967 160.0 |
|
202.112762 189.0 |
|
210.056259 132.0 |
|
213.318878 336.0 |
|
214.717926 155.0 |
|
220.06694 184.0 |
|
228.153992 104.0 |
|
232.991989 157.0 |
|
236.039032 151.0 |
|
236.907639 160.0 |
|
237.065659 16344.0 |
|
237.109924 168.0 |
|
238.059921 1635.0 |
|
240.099792 184.0 |
|
242.123978 590.0 |
|
247.111572 205.0 |
|
255.110855 988.0 |
|
263.066284 250.0 |
|
270.12851 113.0 |
|
276.133179 9926.0 |
|
277.581055 180.0 |
|
293.583496 192.0 |
|
294.121368 1541.0 |
|
295.059784 99.0 |
|
295.152466 160.0 |
|
295.711731 80.0 |
|
295.960846 222.0 |
|
296.138702 15056.0 |
|
297.128998 209.0 |
|
298.056061 313.0 |
|
299.002167 241.0 |
|
299.294128 164.0 |
|
307.038055 127.0 |
|
315.073853 320.0 |
|
329.025299 130.0 |
|
333.073486 160.0 |
|
334.14444 429.0 |
|
335.083801 420.0 |
|
346.505096 101.0 |
|
347.147766 7614.0 |
|
353.075592 511.0 |
|
354.307068 91.0 |
|
355.090485 4193.0 |
|
355.529327 99.0 |
|
356.094025 249.0 |
|
363.093231 618.0 |
|
367.089539 231.0 |
|
368.085266 127.0 |
|
381.084442 2032.0 |
|
383.099091 6201.0 |
|
383.321564 156.0 |
|
396.104187 102.0 |
|
397.111755 162.0 |
|
399.064758 123.0 |
|
408.09671 133.0 |
|
413.008331 178.0 |
|
417.109436 316.0 |
|
437.118408 1599.0 |
|
445.159729 97.0 |
|
473.183563 289.0 |
|
476.158478 167.0 |
|
491.175537 126.0 |
|
492.397064 159.0 |
|
492.930054 121.0 |
|
493.185791 28977.0 |
|
496.753967 122.0 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=541.087 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058398 |
|
SCANS=2310 |
|
71.895393 3189.169434 |
|
73.349365 5554.32666 |
|
87.959763 3058.963867 |
|
90.264709 3047.489258 |
|
90.7314 3121.837646 |
|
101.281685 3729.926514 |
|
102.034996 382700.5 |
|
108.663437 3780.15625 |
|
110.428177 3059.781006 |
|
115.030533 35923.71875 |
|
115.087296 3460.77832 |
|
116.038315 388903.71875 |
|
116.050766 65699.890625 |
|
117.046097 504878.59375 |
|
117.816422 3177.328613 |
|
126.035027 7371.547363 |
|
131.061752 22205.867188 |
|
132.033112 5292.091797 |
|
132.861572 3329.011719 |
|
134.82634 3595.326904 |
|
137.021103 14382.991211 |
|
137.872452 3535.160156 |
|
140.945663 3080.929443 |
|
141.046204 167982.421875 |
|
141.22821 4120.635742 |
|
145.027191 32862.207031 |
|
146.024963 13903.460938 |
|
146.027466 3271.241211 |
|
149.822754 3389.508789 |
|
152.03212 6932.820801 |
|
156.057266 5616.577637 |
|
156.081192 3252.534424 |
|
157.02739 17296.78125 |
|
160.037659 4197.099609 |
|
160.972153 4236.290527 |
|
170.022675 5001.258789 |
|
171.042892 70208.601562 |
|
179.042786 6622.862305 |
|
184.714676 3383.348389 |
|
185.033585 16191.039062 |
|
192.054108 3291.735352 |
|
199.04892 126848.726562 |
|
213.184265 3915.549561 |
|
214.06691 107600.898438 |
|
232.057281 16832.875 |
|
234.072998 76727.0 |
|
242.07254 43889.335938 |
|
246.075104 4285.708984 |
|
247.055649 5592.601074 |
|
250.032684 3361.036377 |
|
252.063492 21814.082031 |
|
254.078781 44869.992188 |
|
261.064972 3484.826416 |
|
262.079224 17759.546875 |
|
272.069977 71481.59375 |
|
272.089203 16934.322266 |
|
274.085022 132627.125 |
|
275.080902 25555.8125 |
|
282.085022 19111.75 |
|
285.065491 337440.59375 |
|
285.073425 6033.751953 |
|
300.075317 36689.566406 |
|
301.951843 10387.214844 |
|
302.091248 6216945.5 |
|
302.234497 9471.302734 |
|
328.071411 266440.78125 |
|
328.081329 4018.479492 |
|
360.349396 3654.344238 |
|
505.110992 38518.890625 |
|
524.079529 3900.746582 |
|
542.800659 3730.496582 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=912.512 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix4_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide4_Eprinomectin_C50H75NO14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C |
|
INCHI=InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38+,39+,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1 |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058402 |
|
SCANS=2362 |
|
70.47287 515.274414 |
|
73.087013 483.6203 |
|
75.760612 475.112579 |
|
79.055069 515.473755 |
|
80.358246 543.336548 |
|
80.787697 510.257629 |
|
81.034363 6386.875977 |
|
83.013634 780.200623 |
|
83.05011 4464.611816 |
|
84.021606 34195.917969 |
|
84.045303 786.301147 |
|
85.029388 87067.3125 |
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END IONS |
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END IONS |
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END IONS |
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95.413849 302.826599 |
|
101.040131 300.91507 |
|
104.694832 329.145874 |
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108.955154 350.734772 |
|
108.991028 432.700317 |
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116.99614 401.052795 |
|
117.045967 15767.561523 |
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132.056808 38514.898438 |
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132.059692 563.988342 |
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134.816635 304.485718 |
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139.22435 320.665497 |
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140.749786 706.026367 |
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148.967926 313.280304 |
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148.97052 726.748474 |
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149.013214 1148.890381 |
|
149.017975 390290.40625 |
|
149.067139 1285.395996 |
|
157.052063 1396.764404 |
|
158.036316 182097.234375 |
|
158.776672 333.977539 |
|
161.693207 360.255219 |
|
166.992462 707.441711 |
|
168.729401 388.054291 |
|
168.990601 523.209412 |
|
170.987701 602.9599 |
|
174.01329 8989.220703 |
|
188.997131 556.092468 |
|
189.014999 374.637604 |
|
190.062637 62244.261719 |
|
204.990021 689.014343 |
|
209.003235 400.270599 |
|
212.734634 374.406433 |
|
212.997543 439.754944 |
|
214.994415 356.73996 |
|
216.989777 15063.50293 |
|
224.050552 1882.760864 |
|
228.98967 413.868439 |
|
230.986237 669.006531 |
|
231.948257 315.965576 |
|
232.984573 732.208191 |
|
236.995895 11885.15332 |
|
238.145477 387.26178 |
|
240.98996 1576.243408 |
|
250.693909 363.394958 |
|
252.81572 317.593353 |
|
252.99025 1491.927246 |
|
254.986771 1955.838745 |
|
257.001984 3320.415039 |
|
257.872925 343.101715 |
|
260.978882 1926.110474 |
|
260.99588 738.143494 |
|
272.978882 583.591064 |
|
272.996002 607.058899 |
|
273.016327 350.759979 |
|
277.007812 485.955719 |
|
280.984863 1423.80957 |
|
296.905792 372.40155 |
|
300.991516 2371.622314 |
|
301.009552 336.387756 |
|
308.893799 346.863617 |
|
320.97937 1380.622314 |
|
320.997101 1603.530884 |
|
333.508148 329.896515 |
|
340.987061 385.436859 |
|
341.003479 1651.762085 |
|
341.022888 449.770874 |
|
343.338928 368.188782 |
|
364.669678 384.20224 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=493.184 |
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CHARGE=1 |
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MSLEVEL=2 |
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SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix8_neg.mzXML |
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SEQ=*..* |
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IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone M-H |
|
PI=Dorrestein/Touboul |
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DATACOLLECTOR=lfnothias |
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SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C |
|
INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ |
|
INCHIAUX=N/A |
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PUBMED=n/a |
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SUBMITUSER=mwang87 |
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TAGS= |
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LIBRARYQUALITY=1 |
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SPECTRUMID=CCMSLIB00001058426 |
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SCANS=1994 |
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77.975433 596.737549 |
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80.176567 632.362793 |
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96.081665 2668.352051 |
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111.495216 662.638367 |
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112.072548 621.084412 |
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121.077194 37335.539062 |
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125.020767 1184.509521 |
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130.707306 588.983948 |
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136.087891 2805.902832 |
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136.311035 603.599548 |
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142.135422 709.988281 |
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144.056595 6261.987793 |
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144.979401 3297.831543 |
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145.072998 2816.970459 |
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145.075485 1016.873291 |
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146.041214 5633.951172 |
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147.219696 688.437561 |
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150.103546 3621.64209 |
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151.036316 1067.981445 |
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151.098831 1304.318726 |
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155.87149 980.576721 |
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187.056549 3328.706787 |
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189.0168 264896.3125 |
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255.111282 88477.203125 |
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255.119064 586.544739 |
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263.06781 3356.820557 |
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292.650269 634.78595 |
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296.138 721820.875 |
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383.098785 479463.875 |
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392.978241 4322.486328 |
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412.984467 3682.084473 |
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414.475159 677.52301 |
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417.11499 3585.361328 |
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433.199219 2211.187988 |
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437.121246 72636.101562 |
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439.161224 2658.863525 |
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445.236023 632.623291 |
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455.433136 974.459656 |
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464.316681 709.482971 |
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465.176758 3753.018311 |
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465.245758 1226.432983 |
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472.984558 722.358276 |
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477.425873 734.318604 |
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492.886322 1006.767944 |
|
493.010895 914.24054 |
|
493.153717 2926.092285 |
|
493.182373 809461.5625 |
|
493.473297 709.178284 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=529.16 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix8_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C |
|
INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ |
|
INCHIAUX=N/A |
|
PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
|
SPECTRUMID=CCMSLIB00001058430 |
|
SCANS=2000 |
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72.183983 1196.257812 |
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|
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121.351082 1724.014771 |
|
131.575363 1336.961304 |
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159.042877 6110.141602 |
|
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|
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|
182.226822 1545.571167 |
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184.569061 1410.103516 |
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189.017075 2288.869873 |
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196.094238 2365.968506 |
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|
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282.30896 1560.151001 |
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288.501007 1800.593628 |
|
294.122406 6870.633789 |
|
296.009216 1664.48938 |
|
296.138397 26432.285156 |
|
302.472839 1454.512329 |
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343.03479 1523.536133 |
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352.983368 1945.271362 |
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355.093811 9103.581055 |
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364.982422 2090.217285 |
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388.982544 1908.498535 |
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|
421.150574 1787.531006 |
|
448.982819 1667.929443 |
|
480.024628 2133.900391 |
|
493.182983 81309.265625 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=248.002 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix5_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Clothianidin_C6H8ClN5O2S_[C(E)]-N-[(2-Chloro-5-thiazolyl)methyl]-N?-methyl-N?-nitroguanidine M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-] |
|
INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) |
|
INCHIAUX=N/A |
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PUBMED=n/a |
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SUBMITUSER=mwang87 |
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TAGS= |
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LIBRARYQUALITY=1 |
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SCANS=779 |
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|
138.013092 30837.345703 |
|
139.02092 8801.631836 |
|
139.026398 132262.625 |
|
141.012787 11421.364258 |
|
146.851135 5391.549805 |
|
148.993027 37200.746094 |
|
150.000793 509912.09375 |
|
150.00386 6075.168945 |
|
151.00824 165163.65625 |
|
157.192734 5009.054688 |
|
157.412628 5255.186035 |
|
157.710434 5143.043945 |
|
159.424927 5072.960449 |
|
163.008438 9085.204102 |
|
164.016418 6428.61084 |
|
165.024124 1191399.625 |
|
166.03212 177904.640625 |
|
167.17746 4906.07959 |
|
168.023834 130685.304688 |
|
178.615234 5293.277344 |
|
182.853668 5088.202148 |
|
184.017212 4822.905273 |
|
193.427109 4617.9375 |
|
195.022217 109545.125 |
|
202.129517 5084.004395 |
|
212.025177 84454.351562 |
|
214.537796 5514.27002 |
|
243.049667 6096.865234 |
|
248.002258 315305.375 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=384.975 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix5_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C |
|
INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 |
|
INCHIAUX=N/A |
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LIBRARYQUALITY=1 |
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91.011246 47538.59375 |
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105.814651 5244.769531 |
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106.034904 5576.195801 |
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108.903709 10244.90918 |
|
114.249596 5930.282227 |
|
115.188377 5324.947754 |
|
121.047569 5215.076172 |
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125.399612 5750.80957 |
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126.009872 11309.227539 |
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128.026886 23779.929688 |
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130.816605 5237.708008 |
|
137.724014 5744.347656 |
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140.025665 20951.853516 |
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148.033096 74691.585938 |
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148.244263 5355.821777 |
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148.991714 6141.91748 |
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150.870178 6049.45166 |
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153.022903 6743.400391 |
|
161.98671 12740.662109 |
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162.994598 10931.240234 |
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164.986404 8369.144531 |
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166.98233 57381.539062 |
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171.960571 144236.84375 |
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177.981766 6875.187012 |
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178.018372 9346.046875 |
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179.997604 7083.334961 |
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183.921921 6396.60498 |
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184.039093 21275.525391 |
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187.764847 5772.716797 |
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189.981964 108280.953125 |
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196.955811 28921.134766 |
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196.968262 6310.300293 |
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198.947662 1103389.125 |
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199.955612 338722.3125 |
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199.960312 7741.522949 |
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200.963211 74473.96875 |
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201.951065 22778.773438 |
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202.981277 6664.234863 |
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203.997116 37362.671875 |
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207.971817 8063.382812 |
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208.980331 38044.636719 |
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209.987717 26408.632812 |
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211.967926 21084.435547 |
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212.963379 44903.054688 |
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212.987335 7523.3125 |
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213.994827 33955.121094 |
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216.384766 7050.216797 |
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219.961761 23285.519531 |
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220.015915 7210.939941 |
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221.023911 90189.828125 |
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223.943344 5619.688477 |
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225.958694 429800.75 |
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230.209122 6280.376465 |
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231.000473 172103.921875 |
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231.006332 7473.368652 |
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231.008835 10055.717773 |
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238.966034 6185.953613 |
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239.973953 591154.75 |
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244.956665 115948.46875 |
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250.516235 6377.433105 |
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250.521881 6582.783691 |
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255.99646 44937.972656 |
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257.000641 39659.378906 |
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257.97522 5556.72168 |
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260.994995 6784.641113 |
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266.984589 48682.277344 |
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270.013031 25242.662109 |
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271.02063 11920.349609 |
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278.978668 35652.726562 |
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286.991455 20810.607422 |
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298.729218 5932.508789 |
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299.00119 184304.796875 |
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301.030762 10076.424805 |
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305.989655 1055662.25 |
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306.439484 5206.05957 |
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306.997375 4495998.0 |
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323.142273 5096.088867 |
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334.979034 276200.09375 |
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358.147003 7296.118164 |
|
364.968658 54990.761719 |
|
384.776031 10791.613281 |
|
384.974792 8220535.5 |
|
385.179077 20596.505859 |
|
388.620514 6220.858887 |
|
409.127106 6186.416504 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=394.975 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix5_neg.mzXML |
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SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- M-H |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N |
|
INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 |
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INCHIAUX=N/A |
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PUBMED=n/a |
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SUBMITUSER=mwang87 |
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TAGS= |
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LIBRARYQUALITY=1 |
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SPECTRUMID=CCMSLIB00001058442 |
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71.453072 15713.793945 |
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76.006546 6290.123535 |
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249.958633 4436954.0 |
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253.986771 69863.625 |
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262.952698 12062.901367 |
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265.136108 6696.520996 |
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271.984894 76675.546875 |
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275.9505 7878.578125 |
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277.953857 1868266.625 |
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281.99295 317086.8125 |
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283.000824 79520.046875 |
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287.962372 218475.921875 |
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289.514435 6717.912598 |
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303.957458 121247.71875 |
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313.964783 1310695.5 |
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317.959991 13629.739258 |
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317.96936 502677.1875 |
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329.960754 4566966.5 |
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330.967926 3892448.25 |
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336.439178 8153.889648 |
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348.934143 7725.524902 |
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358.998749 14703.959961 |
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365.936249 78679.710938 |
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366.944489 25583.904297 |
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371.084625 7347.831055 |
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401.606567 7812.628906 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=430.952 |
|
CHARGE=1 |
|
MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix5_neg.mzXML |
|
SEQ=*..* |
|
IONMODE=negative |
|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- M+Cl |
|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N |
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INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 |
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PUBMED=n/a |
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SUBMITUSER=mwang87 |
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TAGS= |
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LIBRARYQUALITY=1 |
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70.720016 306.271332 |
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307.0 584.365967 |
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317.969513 8256.917969 |
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346.993286 506.994354 |
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426.910217 431.9758 |
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430.978149 455.759003 |
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430.995117 2951.574463 |
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431.014221 655.931519 |
|
431.031189 378.737579 |
|
END IONS |
|
BEGIN IONS |
|
PEPMASS=434.931 |
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CHARGE=1 |
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MSLEVEL=2 |
|
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k |
|
FILENAME=Pesticide_Mix5_neg.mzXML |
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|
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|
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
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|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
|
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 |
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INCHIAUX=N/A |
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PUBMED=n/a |
|
SUBMITUSER=mwang87 |
|
TAGS= |
|
LIBRARYQUALITY=1 |
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SPECTRUMID=CCMSLIB00001058449 |
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SCANS=2023 |
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95.978416 79247.875 |
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101.83432 73882.851562 |
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113.014572 479419.53125 |
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125.541924 75949.5 |
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135.915359 81883.257812 |
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143.005051 415782.21875 |
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148.259247 70131.195312 |
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148.991302 310510.34375 |
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150.003387 741824.9375 |
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150.799454 77109.460938 |
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159.610291 75735.460938 |
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162.003342 79094.875 |
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208.958221 700610.625 |
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210.379364 72859.789062 |
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212.761246 71487.585938 |
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|
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|
END IONS |
|
BEGIN IONS |
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PEPMASS=681.016 |
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CHARGE=1 |
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MSLEVEL=2 |
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|
DATACOLLECTOR=lfnothias |
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SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
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INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
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|
END IONS |
|
BEGIN IONS |
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PEPMASS=716.992 |
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|
PI=Dorrestein/Touboul |
|
DATACOLLECTOR=lfnothias |
|
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
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INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
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|
END IONS |
|
BEGIN IONS |
|
PEPMASS=342.024 |
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|
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|
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|
DATACOLLECTOR=lfnothias |
|
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342.024384 9468700.0 |
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342.192444 16998.355469 |
|
END IONS |
|
|