MassBank Record: UF401001



 Diflufenican; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401001
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4010

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=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$LINK: CHEMSPIDER 82834
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 26.827 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 409.1362 MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-02z0000000-13fa433788f7fd17c99b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0338 C5H4N+ 1 78.0338 -0.89 95.0128 C5H3O2+ 1 95.0128 0.51 96.0444 C5H6NO+ 1 96.0444 0.3 122.0238 C6H4NO2+ 1 122.0237 1.4 140.0318 C4H5F3NO+ 1 140.0318 -0.05 145.0253 C7H4F3+ 1 145.026 -4.31 169.0525 C11H7NO+ 2 169.0522 1.39 172.037 C8H5F3N+ 1 172.0369 0.83 183.0417 C10H6F3+ 1 183.0416 0.7 185.0512 C11H6FN2+ 2 185.051 1.42 190.0465 C11H6F2N+ 1 190.0463 0.94 191.0542 C11H7F2N+ 1 191.0541 0.34 196.0364 C10H5F3N+ 1 196.0369 -2.48 197.0481 C12H7NO2+ 1 197.0471 4.77 205.0574 C11H7F2N2+ 2 205.0572 0.86 210.0527 C11H7F3N+ 2 210.0525 1 213.0465 C9H7F2N2O2+ 2 213.047 -2.22 216.0464 C12H7FNO2+ 1 216.0455 4.14 218.0414 C12H6F2NO+ 2 218.0412 1.12 219.0493 C12H7F2NO+ 2 219.049 1.17 233.0523 C12H7F2N2O+ 2 233.0521 1.02 238.0476 C12H7F3NO+ 2 238.0474 0.63 246.0363 C13H6F2NO2+ 1 246.0361 0.62 266.0425 C13H7F3NO2+ 2 266.0423 0.49 284.0532 C13H9F3NO3+ 2 284.0529 1.15 335.0635 C19H9F2N2O2+ 1 335.0627 2.46 355.0696 C19H10F3N2O2+ 1 355.0689 1.89 377.071 C19H10F5N2O+ 1 377.0708 0.56 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 78.0338 4032.5 4 95.0128 1071.9 1 96.0444 5487.4 5 122.0238 5224.1 5 140.0318 2508.8 2 145.0253 2209.3 2 169.0525 15169.2 16 172.037 1758.5 1 183.0417 28066.6 29 185.0512 7017.5 7 190.0465 22538.9 23 191.0542 4658.3 4 196.0364 1428.6 1 197.0481 2321 2 205.0574 3226.4 3 210.0527 25246 26 213.0465 4778.6 5 216.0464 2053.1 2 218.0414 35166.7 37 219.0493 26439.5 28 233.0523 65853.6 69 238.0476 182447.5 193 246.0363 201233.6 213 266.0425 941678.4 999 284.0532 57232.4 60 335.0635 5776.6 6 355.0696 1937.9 2 377.071 23778.5 25 //