ACCESSION: MSBNK-UFZ-UF401002
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 80; 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
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$LINK: CHEMSPIDER 82834
CH$LINK: COMPTOX DTXSID4041494

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-014i-0790000000-6177e120de0c62a96eda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.5
  95.0126 C5H3O2+ 1 95.0128 -1.66
  96.0444 C5H6NO+ 1 96.0444 -0.1
  122.0236 C6H4NO2+ 1 122.0237 -0.29
  140.0312 C4H5F3NO+ 2 140.0318 -4.41
  145.026 C7H4F3+ 1 145.026 0.32
  169.0523 C11H7NO+ 2 169.0522 0.67
  172.0368 C8H5F3N+ 1 172.0369 -0.5
  183.0416 C10H6F3+ 1 183.0416 0.2
  185.051 C11H6FN2+ 1 185.051 0.26
  190.0464 C11H6F2N+ 1 190.0463 0.53
  191.0546 C11H7F2N+ 2 191.0541 2.34
  196.0367 C10H5F3N+ 1 196.0369 -0.69
  197.0478 C12H7NO2+ 2 197.0471 3.53
  205.0575 C11H7F2N2+ 2 205.0572 1.68
  210.0526 C11H7F3N+ 2 210.0525 0.49
  213.0465 C9H7F2N2O2+ 2 213.047 -2.43
  216.0452 C12H7FNO2+ 3 216.0455 -1.44
  218.0412 C12H6F2NO+ 1 218.0412 0
  219.0492 C12H7F2NO+ 2 219.049 0.82
  233.0525 C12H7F2N2O+ 2 233.0521 1.81
  238.0475 C12H7F3NO+ 2 238.0474 0.31
  246.0362 C13H6F2NO2+ 2 246.0361 0.24
  266.0425 C13H7F3NO2+ 2 266.0423 0.6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  78.0338 23654.2 129
  95.0126 1978 10
  96.0444 19805.2 108
  122.0236 5580.8 30
  140.0312 3955.6 21
  145.026 45742.7 249
  169.0523 103055.4 562
  172.0368 6148.3 33
  183.0416 133448.5 727
  185.051 21584.8 117
  190.0464 123354.5 672
  191.0546 5656.1 30
  196.0367 7300.5 39
  197.0478 2472.2 13
  205.0575 6349.2 34
  210.0526 42893 233
  213.0465 4076.1 22
  216.0452 4270.4 23
  218.0412 183129.4 999
  219.0492 4901.8 26
  233.0525 13827.1 75
  238.0475 138559.3 755
  246.0362 102200.9 557
  266.0425 69252.8 377
//