ACCESSION: MSBNK-Athens_Univ-AU231559
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.729 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 393.0657
MS$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: splash10-00di-0190000000-dc8830391084bcfc4616
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
161.0221 C10H3F2- 3 161.0208 7.82
162.0228 C9[13]CH3F2- 1 162.0236 -4.99
185.0501 C11H6FN2- 7 185.052 -10.55
186.0364 C11H5FNO- 4 186.0361 1.62
186.0562 C10[13]CH6FN2- 1 186.0549 7.39
210.0531 C11H7F3N- 6 210.0536 -2.59
212.0341 C7H6F4NO2- 6 212.034 0.59
218.0418 C12H6F2NO- 6 218.0423 -2.04
229.0429 C12H6FN2O2- 7 229.0419 4.38
232.0373 C13H5F3N- 8 232.038 -2.83
238.0478 C9H8F4NO2- 8 238.0497 -7.92
239.0499 C8[13]CH8F4NO2- 1 239.0525 -10.93
239.0548 C8[13]CH8F4NO2- 1 239.0525 9.91
252.0434 C13H6F4N- 7 252.0442 -3.22
253.0463 C12[13]CH6F4N- 1 253.047 -2.78
270.031 C13H6F4O2- 7 270.0309 0.37
270.044 C17H6N2O2- 7 270.0435 2.12
272.0501 C13H7F5N- 7 272.0504 -1.17
273.054 C12[13]CH7F5N- 1 273.0532 2.92
274.0553 C11[13]C2H7F5N- 1 274.0566 -4.79
289.063 C17H9F4- 6 289.0646 -5.54
302.057 C17H9F3O2- 5 302.056 3.16
309.0631 C18H8F3N2- 6 309.0645 -4.43
325.0573 C18H8F3N2O- 4 325.0594 -6.65
328.063 C18H8F4N2- 3 328.0629 0.3
329.0699 C18H9F4N2- 3 329.0707 -2.66
345.068 C15H10F5N2O2- 2 345.0668 3.5
353.0536 C19H8F3N2O2- 3 353.0543 -1.96
373.0552 C19H9F4N2O2- 1 373.0606 -14.47
373.0636 C19H9F4N2O2- 1 373.0606 8.26
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
161.0221 7020 202
162.0228 628 18
185.0501 2536 73
186.0364 736 21
186.0562 420 12
210.0531 328 9
212.0341 584 16
218.0418 760 21
229.0429 1136 32
232.0373 664 19
238.0478 4156 119
239.0499 348 10
239.0548 396 11
252.0434 11432 329
253.0463 1156 33
270.031 416 11
270.044 424 12
272.0501 34660 999
273.054 4336 124
274.0553 396 11
289.063 396 11
302.057 320 9
309.0631 924 26
325.0573 804 23
328.063 444 12
329.0699 1232 35
345.068 416 11
353.0536 1240 35
373.0552 488 14
373.0636 324 9
//
