ACCESSION: MSBNK-Eawag-EA011613
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 116

CH$NAME: Diflufenican
CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₁F₅N₂O₂
CH$EXACT_MASS: 394.0735
CH$SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)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$LINK: PUBCHEM CID:91735
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 301.1413
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-014l-0940000000-13052ff27d963a29c5f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0444 C5H6NO+ 1 96.0444 0
  140.0495 C10H6N+ 1 140.0495 0.25
  141.0573 C10H7N+ 1 141.0573 0.28
  145.0259 C7H4F3+ 1 145.026 -0.22
  158.0401 C10H5FN+ 1 158.0401 0.55
  169.0522 C11H7NO+ 1 169.0522 0.21
  183.0417 C10H6F3+ 1 183.0416 0.32
  190.0462 C11H6F2N+ 1 190.0463 -0.59
  210.0525 C11H7F3N+ 1 210.0525 0.05
  218.0411 C12H6F2NO+ 2 218.0412 -0.44
  238.0475 C12H7F3NO+ 2 238.0474 0.27
  246.0366 C13H6F2NO2+ 1 246.0361 2.15
  266.0436 C13H7F3NO2+ 1 266.0423 4.85
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  96.0444 1749 182
  140.0495 1791.1 186
  141.0573 4183.2 435
  145.0259 6023.5 627
  158.0401 1726.7 179
  169.0522 7762.9 808
  183.0417 8365.6 871
  190.0462 7247.4 755
  210.0525 1695.2 176
  218.0411 9588.6 999
  238.0475 2483.7 258
  246.0366 3021.1 314
  266.0436 2218.3 231
//