ACCESSION: MSBNK-LCSB-LU059455
RECORD_TITLE: Diflufenican; LC-ESI-QFT; MS2; CE: 75; 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 5374
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5371
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 7247189.003906
MS$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$SPLASH: splash10-0ik9-1590000000-29e4f0d55b5586276ac0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.57
62.9889 CFO2- 1 62.9888 1.25
65.0033 C4HO- 1 65.0033 -0.22
65.9986 C3NO- 1 65.9985 1.21
66.0349 C4H4N- 1 66.0349 0.15
68.9957 CF3- 1 68.9958 -0.22
73.0084 C6H- 1 73.0084 -0.27
74.0037 C5N- 2 74.0036 0.76
76.0193 C5H2N- 2 76.0193 0.23
88.0192 C6H2N- 2 88.0193 -0.48
89.0033 C6HO- 2 89.0033 0.45
92.0142 C5H2NO- 3 92.0142 -0.29
92.9958 C3F3- 2 92.9958 0.9
93.0147 C6H2F- 2 93.0146 0.91
94.0299 C5H4NO- 3 94.0298 0.59
96.0255 C5H3FN- 2 96.0255 0.32
98.0035 C7N- 2 98.0036 -1.09
108.0254 C6H3FN- 2 108.0255 -0.48
114.0349 C8H4N- 3 114.0349 -0.24
121.0096 C7H2FO- 4 121.0095 0.31
128.032 C6H4F2N- 2 128.0317 1.87
135.0362 C7H4FN2- 2 135.0364 -1.25
136.0206 C7H3FNO- 4 136.0204 1.07
138.035 C10H4N- 3 138.0349 0.54
140.0155 C6H3FNO2- 3 140.0153 0.97
141.0158 C7H3F2O- 3 141.0157 0.41
143.0116 C7H2F3- 3 143.0114 1.38
152.0154 C7H3FNO2- 3 152.0153 0.71
153.0459 C10H5N2- 4 153.0458 0.27
159.0364 C9H4FN2- 3 159.0364 -0.26
160.0375 C7H5F3N- 2 160.038 -2.65
161.0219 C7H4F3O- 3 161.022 -0.21
165.0458 C11H5N2- 4 165.0458 -0.29
166.0298 C11H4NO- 4 166.0298 -0.05
172.0196 C13H2N- 4 172.0193 2.04
180.0331 C11H4N2O- 4 180.0329 0.89
181.0409 C11H5N2O- 4 181.0407 0.98
182.041 C12H5FN- 3 182.0412 -0.88
183.0362 C11H4FN2- 3 183.0364 -1
185.0331 C8H4F3N2- 4 185.0332 -0.72
185.052 C11H6FN2- 3 185.052 -0.13
186.0364 C11H5FNO- 4 186.0361 1.64
188.0315 C11H4F2N- 3 188.0317 -1.2
192.0255 C13H3FN- 3 192.0255 0.2
195.0363 C12H4FN2- 3 195.0364 -0.37
200.0394 C11H5FN2O- 4 200.0391 1.05
201.047 C11H6FN2O- 4 201.047 0
202.0473 C12H6F2N- 3 202.0474 -0.16
209.0347 C7H5F4N2O- 4 209.0343 1.45
210.0163 C13H2F2N- 3 210.0161 0.81
211.0315 C12H4FN2O- 4 211.0313 0.85
212.0317 C13H4F2N- 3 212.0317 -0.03
213.0472 C12H6FN2O- 4 213.047 1.22
215.0427 C12H5F2N2- 3 215.0426 0.16
217.0344 C12H5F2NO- 3 217.0345 -0.49
220.0379 C12H5F3N- 4 220.038 -0.47
222.035 C17H4N- 4 222.0349 0.15
223.0311 C13H4FN2O- 4 223.0313 -0.99
228.0355 C12H5FN2O2- 4 228.0341 6.28
229.0419 C12H6FN2O2- 4 229.0419 0.07
230.0226 C13H3F3N- 4 230.0223 1.43
230.0419 C13H6F2NO- 3 230.0423 -1.61
232.038 C13H5F3N- 4 232.038 -0.01
235.0255 C12H4F3NO- 3 235.025 2.07
235.0484 C12H6F3N2- 5 235.0489 -1.98
238.0481 C12H7F3NO- 3 238.0485 -1.91
243.014 C13H3F2NO2- 5 243.0137 1
243.0371 C13H5F2N2O- 3 243.0375 -1.72
250.0283 C13H4F4N- 5 250.0285 -1
252.0442 C13H6F4N- 4 252.0442 -0.07
257.0522 C17H6FN2- 3 257.052 0.5
263.02 C13H4F3NO2- 4 263.02 0.3
263.0434 C13H6F3N2O- 3 263.0438 -1.23
265.0405 C10H6F5N2O- 4 265.0406 -0.46
267.0361 C18H5NO2- 5 267.0326 13.04
268.0443 C18H5FN2- 4 268.0442 0.16
269.0519 C18H6FN2- 5 269.052 -0.45
270.0348 C13H5F5N- 4 270.0348 0.05
272.051 C13H7F5N- 3 272.0504 1.97
282.054 C17H7F3N- 5 282.0536 1.39
283.0504 C13H7F4N2O- 4 283.05 1.41
284.0388 C13H5F5N2- 3 284.0378 3.39
285.0469 C18H6FN2O- 3 285.047 -0.16
288.0499 C18H6F2N2- 4 288.0505 -1.78
296.0569 C17H7F3N2- 5 296.0567 0.63
307.0492 C18H6F3N2- 4 307.0489 1.24
324.0519 C18H7F3N2O- 2 324.0516 0.83
335.0431 C19H6F3N2O- 2 335.0438 -2.07
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
50.0036 5353.2 7
62.9889 3560.6 5
65.0033 48984 72
65.9986 3435.1 5
66.0349 3513.9 5
68.9957 20820.6 30
73.0084 16448.3 24
74.0037 2975.6 4
76.0193 10693.1 15
88.0192 5448.3 8
89.0033 11015.6 16
92.0142 2467.6 3
92.9958 5111.4 7
93.0147 4632.1 6
94.0299 14463.8 21
96.0255 94477 139
98.0035 2448.2 3
108.0254 8188.8 12
114.0349 2348.6 3
121.0096 12810.6 18
128.032 3808.7 5
135.0362 6018.1 8
136.0206 6205.1 9
138.035 10319.5 15
140.0155 2570.2 3
141.0158 6068.9 8
143.0116 5985 8
152.0154 17109.6 25
153.0459 5119.3 7
159.0364 14805.4 21
160.0375 4473.3 6
161.0219 65927.2 97
165.0458 163050.7 240
166.0298 32719.7 48
172.0196 12728.3 18
180.0331 12216.4 18
181.0409 9376.6 13
182.041 5635.6 8
183.0362 3610.6 5
185.0331 21141.6 31
185.052 290463 428
186.0364 10396.8 15
188.0315 10649.9 15
192.0255 172354.4 254
195.0363 14198.8 20
200.0394 9653.3 14
201.047 4504.7 6
202.0473 9155.4 13
209.0347 9211.8 13
210.0163 2257.3 3
211.0315 5077.2 7
212.0317 677170.5 999
213.0472 3337.5 4
215.0427 3914.9 5
217.0344 7415.5 10
220.0379 3732.1 5
222.035 3990.4 5
223.0311 4116.6 6
228.0355 2519.2 3
229.0419 19885.4 29
230.0226 25716.1 37
230.0419 9098.3 13
232.038 117506.1 173
235.0255 9754.9 14
235.0484 14223.8 20
238.0481 4052.8 5
243.014 3580.8 5
243.0371 3835.4 5
250.0283 13069.8 19
252.0442 374291.3 552
257.0522 20151 29
263.02 19396.3 28
263.0434 17515.3 25
265.0405 15553.3 22
267.0361 10144.1 14
268.0443 12622.9 18
269.0519 22417.9 33
270.0348 81977.4 120
272.051 8960.5 13
282.054 2474 3
283.0504 3176.7 4
284.0388 3757.3 5
285.0469 18054 26
288.0499 5771.3 8
296.0569 6821.1 10
307.0492 8334.1 12
324.0519 6057.7 8
335.0431 3597.4 5
//
