ACCESSION: MSBNK-Athens_Univ-AU231560
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2315
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$EXACT_MASS: 394.0740687
CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)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$LINK: CHEMSPIDER
82834
CH$LINK: COMPTOX
DTXSID4041494
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.705 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 393.0666
MS$FOCUSED_ION: PRECURSOR_M/Z 393.0668
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0uk9-0290000000-e8f88185ebaa87c5cdf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
136.0209 C7H3FNO- 4 136.0204 3.36
150.0343 C3H5F5N- 5 150.0348 -3.21
161.0212 C10H3F2- 3 161.0208 2.26
162.0225 C9[13]CH3F2- 1 162.0236 -6.71
165.0445 C3H6F5N2- 6 165.0457 -7.04
170.0385 C11H6O2- 6 170.0373 6.79
178.0288 C7H4F4N- 5 178.0285 1.53
185.052 C11H6FN2- 5 185.052 -0.23
186.0335 C6H5F5N- 6 186.0348 -7.05
186.0484 C12H7FO- 4 186.0486 -1.09
192.0241 C13H3FN- 6 192.0255 -7.18
198.0373 C9H6F2NO2- 6 198.0372 0.52
210.0489 C14H7FO- 5 210.0486 1.21
211.0378 C11H6F3O- 5 211.0376 0.84
212.0307 C7H6F4NO2- 7 212.034 -15.59
213.0364 C6[13]CH6F4NO2- 1 213.0368 -2.19
218.0415 C15H5FN- 5 218.0412 1.67
229.0399 C10H5F4N2- 6 229.0394 1.83
232.0383 C10H6F4NO- 6 232.0391 -3.38
233.0415 C9[13]CH6F4NO- 1 233.0419 -1.89
238.0478 C9H8F4NO2- 8 238.0497 -7.9
239.0534 C8[13]CH8F4NO2- 1 239.0525 3.93
251.0378 C18H5NO- 7 251.0377 0.57
252.0434 C13H6F4N- 7 252.0442 -3.18
253.0469 C12[13]CH6F4N- 1 253.047 -0.41
263.0194 C13H4F3NO2- 8 263.02 -2.09
269.0582 C17H8F3- 8 269.0584 -0.76
270.0328 C16H5F3O- 6 270.0298 11.2
271.0322 C15[13]CH5F3O- 1 271.0326 -1.36
272.0492 C13H7F5N- 6 272.0504 -4.33
273.053 C12[13]CH7F5N- 1 273.0532 -0.65
289.0584 C18H7F2N2- 7 289.0583 0.43
309.062 C18H9F2NO2- 6 309.0607 4.11
325.0554 C16H8F5NO- 5 325.0532 6.77
353.0491 C17H8F5NO2- 2 353.0481 2.88
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
136.0209 392 17
150.0343 388 16
161.0212 6908 301
162.0225 552 24
165.0445 308 13
170.0385 304 13
178.0288 548 23
185.052 1856 80
186.0335 676 29
186.0484 348 15
192.0241 556 24
198.0373 776 33
210.0489 416 18
211.0378 324 14
212.0307 4092 178
213.0364 392 17
218.0415 576 25
229.0399 1428 62
232.0383 2800 122
233.0415 404 17
238.0478 4572 199
239.0534 444 19
251.0378 428 18
252.0434 22892 999
253.0469 2744 119
263.0194 320 13
269.0582 308 13
270.0328 1792 78
271.0322 312 13
272.0492 13148 573
273.053 1980 86
289.0584 348 15
309.062 356 15
325.0554 480 20
353.0491 348 15
//
