ACCESSION: MSBNK-LCSB-LU059454
RECORD_TITLE: Diflufenican; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 594
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5337
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5333
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Diflufenican
CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H11F5N2O2
CH$EXACT_MASS: 394.0741
CH$SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1
CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
CH$LINK: CAS
83164-33-4
CH$LINK: CHEBI
81824
CH$LINK: KEGG
C18549
CH$LINK: PUBCHEM
CID:91735
CH$LINK: INCHIKEY
WYEHFWKAOXOVJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82834
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.046 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 271.9888
MS$FOCUSED_ION: PRECURSOR_M/Z 393.0668
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6953047.595703
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udi-0290000000-06fa6a8bf645dd28a33d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.86
62.9888 CFO2- 1 62.9888 0.52
65.0033 C4HO- 1 65.0033 0.13
66.035 C4H4N- 1 66.0349 1.53
68.9957 CF3- 1 68.9958 -0.33
73.0084 C6H- 1 73.0084 -0.27
76.0193 C5H2N- 2 76.0193 0.94
85.0094 C4H2FO- 2 85.0095 -1.68
89.0033 C6HO- 3 89.0033 -0.32
92.9957 C3F3- 2 92.9958 -0.9
94.0299 C5H4NO- 3 94.0298 0.59
96.0255 C5H3FN- 2 96.0255 0.16
108.0255 C6H3FN- 2 108.0255 -0.12
109.0096 C6H2FO- 4 109.0095 0.39
121.0096 C7H2FO- 4 121.0095 0.62
136.0205 C7H3FNO- 4 136.0204 0.96
143.0113 C7H2F3- 2 143.0114 -1.07
152.0154 C7H3FNO2- 3 152.0153 0.3
159.0365 C9H4FN2- 3 159.0364 0.41
161.022 C7H4F3O- 3 161.022 -0.12
165.0458 C11H5N2- 4 165.0458 -0.1
166.0298 C11H4NO- 4 166.0298 -0.05
176.0155 C9H3FNO2- 3 176.0153 1.17
180.0329 C11H4N2O- 4 180.0329 -0.22
181.041 C11H5N2O- 4 181.0407 1.57
183.0119 C14HN- 4 183.0114 2.6
183.0364 C11H4FN2- 3 183.0364 -0.25
185.0332 C8H4F3N2- 4 185.0332 -0.06
185.052 C11H6FN2- 3 185.052 -0.13
186.0361 C11H5FNO- 4 186.0361 0.24
188.0318 C11H4F2N- 3 188.0317 0.59
192.0257 C13H3FN- 3 192.0255 0.91
195.0368 C12H4FN2- 3 195.0364 1.82
198.0359 C12H5FNO- 4 198.0361 -0.91
200.0393 C11H5FN2O- 4 200.0391 0.75
201.047 C11H6FN2O- 4 201.047 0.3
202.0471 C12H6F2N- 3 202.0474 -1.29
209.0349 C7H5F4N2O- 4 209.0343 2.69
211.0316 C12H4FN2O- 4 211.0313 1.5
212.0317 C13H4F2N- 3 212.0317 0.04
215.0429 C12H5F2N2- 3 215.0426 1.08
217.0348 C12H5F2NO- 3 217.0345 1.33
218.041 C15H5FN- 3 218.0412 -0.7
228.0344 C12H5FN2O2- 4 228.0341 1.66
229.0419 C12H6FN2O2- 4 229.0419 0.13
230.0426 C13H6F2NO- 3 230.0423 1.31
232.0379 C13H5F3N- 4 232.038 -0.4
235.0253 C12H4F3NO- 3 235.025 0.96
235.0487 C12H6F3N2- 4 235.0489 -0.55
237.0459 C17H5N2- 4 237.0458 0.14
238.0488 C12H7F3NO- 3 238.0485 1.23
242.0418 C14H6F2NO- 3 242.0423 -1.94
243.0139 C13H3F2NO2- 4 243.0137 0.69
243.0377 C13H5F2N2O- 3 243.0375 0.6
249.046 C18H5N2- 4 249.0458 0.85
250.029 C13H4F4N- 4 250.0285 1.93
252.0442 C13H6F4N- 4 252.0442 0
257.0521 C17H6FN2- 4 257.052 0.02
263.02 C13H4F3NO2- 4 263.02 0.3
263.0436 C13H6F3N2O- 3 263.0438 -0.65
264.0505 C16H6F2N2- 4 264.0505 0.28
265.0404 C10H6F5N2O- 4 265.0406 -0.81
267.0322 C10H6F5NO2- 4 267.0324 -0.65
268.0446 C18H5FN2- 3 268.0442 1.41
269.0519 C18H6FN2- 5 269.052 -0.45
270.0348 C13H5F5N- 4 270.0348 0.05
271.0317 C17H4FN2O- 3 271.0313 1.29
272.0505 C13H7F5N- 4 272.0504 0.29
276.0286 C14H5F3NO2- 4 276.0278 3.09
277.0578 C17H7F2N2- 4 277.0583 -1.89
282.0535 C17H7F3N- 5 282.0536 -0.56
283.0503 C13H7F4N2O- 4 283.05 0.98
284.0353 C13H5F5N2- 5 284.0378 -9.07
285.0469 C18H6FN2O- 3 285.047 -0.27
288.0497 C18H6F2N2- 4 288.0505 -2.52
289.0585 C18H7F2N2- 4 289.0583 0.61
296.0567 C17H7F3N2- 5 296.0567 -0.09
297.0645 C17H8F3N2- 5 297.0645 -0.03
301.042 C18H6FN2O2- 3 301.0419 0.52
305.0532 C18H7F2N2O- 2 305.0532 0.14
307.0488 C18H6F3N2- 4 307.0489 -0.25
308.0569 C18H7F3N2- 4 308.0567 0.6
309.064 C18H8F3N2- 4 309.0645 -1.52
313.0419 C19H6FN2O2- 3 313.0419 0.01
324.0513 C18H7F3N2O- 2 324.0516 -0.77
325.0596 C18H8F3N2O- 2 325.0594 0.6
329.0708 C18H9F4N2- 3 329.0707 0.06
335.0438 C19H6F3N2O- 2 335.0438 0.21
336.0365 C16H5F5N2O- 2 336.0328 11.02
353.0552 C19H8F3N2O2- 1 353.0543 2.53
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
50.0035 3630.6 3
62.9888 3604.8 3
65.0033 58907.1 60
66.035 2818.8 2
68.9957 26574 27
73.0084 3628.1 3
76.0193 6285.8 6
85.0094 2475.7 2
89.0033 8690.7 8
92.9957 2785.1 2
94.0299 8855.5 9
96.0255 92219.1 94
108.0255 4328.2 4
109.0096 4761.4 4
121.0096 2526.2 2
136.0205 2491 2
143.0113 10795.1 11
152.0154 16686.7 17
159.0365 3053.3 3
161.022 78173.4 80
165.0458 63122.9 64
166.0298 39076.5 40
176.0155 2591 2
180.0329 16269.8 16
181.041 2844 2
183.0119 4510 4
183.0364 3744.3 3
185.0332 23052.8 23
185.052 405142.9 416
186.0361 33746.7 34
188.0318 9062.6 9
192.0257 15959 16
195.0368 3890.5 3
198.0359 2897.2 2
200.0393 15709.6 16
201.047 12896.7 13
202.0471 3066.5 3
209.0349 10563.9 10
211.0316 6901.3 7
212.0317 332122.1 341
215.0429 2845.1 2
217.0348 6749.2 6
218.041 2439.2 2
228.0344 7774.3 7
229.0419 45600.1 46
230.0426 3434.6 3
232.0379 151370.3 155
235.0253 7950.5 8
235.0487 16833.3 17
237.0459 8779.6 9
238.0488 9218.4 9
242.0418 4279.5 4
243.0139 4016.9 4
243.0377 7370.7 7
249.046 16682.6 17
250.029 11333.1 11
252.0442 972574.6 999
257.0521 29681.3 30
263.02 18427.8 18
263.0436 22788.3 23
264.0505 3591.8 3
265.0404 16247 16
267.0322 10710.7 11
268.0446 10089.5 10
269.0519 56589.8 58
270.0348 88973.2 91
271.0317 2627.6 2
272.0505 164243.2 168
276.0286 4138.3 4
277.0578 12565.2 12
282.0535 4113.8 4
283.0503 6986.6 7
284.0353 7198.6 7
285.0469 42058.3 43
288.0497 13661.9 14
289.0585 42129.2 43
296.0567 15552.7 15
297.0645 13362.9 13
301.042 4742.2 4
305.0532 8373.9 8
307.0488 16291.4 16
308.0569 6573.6 6
309.064 17508.7 17
313.0419 5838.7 5
324.0513 23783.6 24
325.0596 29163.7 29
329.0708 7477.6 7
335.0438 20355.3 20
336.0365 4769.1 4
353.0552 7885.2 8
//
