ACCESSION: MSBNK-Athens_Univ-AU231504
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 POSITIVE
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 11.736 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 395.0808
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0090000000-a112b4e7c91e0fda757a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
169.0505 C6H7F4N+ 5 169.0509 -2.6
183.0404 C10H6F3+ 6 183.0416 -6.74
185.0494 C11H6FN2+ 6 185.051 -8.46
190.0455 C11H6F2N+ 6 190.0463 -4.23
191.0521 C11H8FO2+ 7 191.0503 9.53
210.0527 C11H7F3N+ 6 210.0525 1
214.0457 C13H6F2N+ 6 214.0463 -2.73
218.0399 C15H5FN+ 6 218.0401 -0.84
219.0476 C15H6FN+ 6 219.0479 -1.11
220.0514 C14[13]CH6FN+ 1 220.0518 -1.87
233.0513 C15H6FN2+ 6 233.051 1.68
234.0548 C14[13]CH6FN2+ 1 234.0549 -0.25
238.0465 C15H6F2N+ 7 238.0463 1.07
239.0506 C14[13]CH6F2N+ 1 239.0502 1.6
246.0353 C13H6F2NO2+ 7 246.0361 -3.13
247.0401 C12[13]CH6F2NO2+ 1 247.04 0.31
265.0544 C16H8FNO2+ 7 265.0534 3.84
266.042 C16H6F2NO+ 9 266.0412 2.95
267.0448 C15[13]CH6F2NO+ 1 267.0451 -0.95
268.0476 C14[13]C2H6F2NO+ 1 268.0485 -3.28
284.0515 C16H8F2NO2+ 8 284.0518 -0.86
285.0553 C15[13]CH8F2NO2+ 1 285.0557 -1.2
335.061 C17H8F5N2+ 4 335.0602 2.33
377.0697 C19H10F5N2O+ 1 377.0708 -2.97
378.0729 C18[13]CH10F5N2O+ 1 378.0747 -4.73
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
169.0505 2868 17
183.0404 4728 28
185.0494 1388 8
190.0455 3548 21
191.0521 1180 7
210.0527 3848 22
214.0457 872 5
218.0399 5660 33
219.0476 5340 31
220.0514 1236 7
233.0513 13000 77
234.0548 1004 6
238.0465 23892 142
239.0506 3668 21
246.0353 26532 158
247.0401 5032 30
265.0544 2580 15
266.042 167140 999
267.0448 23592 141
268.0476 1776 10
284.0515 15236 91
285.0553 2964 17
335.061 856 5
377.0697 3256 19
378.0729 876 5
//
