ACCESSION: MSBNK-Athens_Univ-AU231506
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: Ramp 23.5-35.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.5-35.3 eV
AC$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 11.755 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$FOCUSED_ION: BASE_PEAK 102.1287
MS$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-0092000000-1e7a6caa4fb3334d7753
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
219.0492 C12H7F2NO+ 6 219.049 0.77
233.0526 C15H6FN2+ 7 233.051 7.1
234.0552 C14[13]CH6FN2+ 1 234.0549 1.49
238.0473 C12H7F3NO+ 6 238.0474 -0.5
246.0365 C13H6F2NO2+ 8 246.0361 1.71
247.0406 C12[13]CH6F2NO2+ 1 247.04 2.43
265.0546 C16H8FNO2+ 7 265.0534 4.67
266.0431 C16H6F2NO+ 7 266.0412 7.16
267.0462 C15[13]CH6F2NO+ 1 267.0451 3.94
268.0501 C14[13]C2H6F2NO+ 1 268.0485 6.26
284.0533 C16H8F2NO2+ 7 284.0518 5.24
285.0559 C15[13]CH8F2NO2+ 1 285.0557 0.8
297.0439 C14H6F5N2+ 5 297.0446 -2.37
335.0645 C19H9F2N2O2+ 5 335.0627 5.39
375.0753 C19H11F4N2O2+ 1 375.0751 0.54
376.0778 C18[13]CH11F4N2O2+ 1 376.079 -3.21
377.0721 C19H10F5N2O+ 1 377.0708 3.51
395.0831 C19H12F5N2O2+ 1 395.0813 4.4
396.0857 C18[13]CH12F5N2O2+ 1 396.0852 1.22
397.0873 C17[13]C2H12F5N2O2+ 1 397.0886 -3.25
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
219.0492 924 5
233.0526 7328 47
234.0552 1008 6
238.0473 4376 28
246.0365 9964 64
247.0406 2292 14
265.0546 1428 9
266.0431 154084 999
267.0462 28324 183
268.0501 2468 16
284.0533 9496 61
285.0559 1588 10
297.0439 1100 7
335.0645 1060 6
375.0753 4588 29
376.0778 1264 8
377.0721 1880 12
395.0831 35772 231
396.0857 10424 67
397.0873 776 5
//
