ACCESSION: EA011613
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 10808719
AC$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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  96.0444 1 C5H6NO+ 96.0444 0
  140.0495 1 C10H6N+ 140.0495 0.25
  141.0573 1 C10H7N+ 141.0573 0.28
  145.0259 1 C7H4F3+ 145.026 -0.22
  158.0401 1 C10H5FN+ 158.0401 0.55
  169.0522 1 C11H7NO+ 169.0522 0.21
  183.0417 1 C10H6F3+ 183.0416 0.32
  190.0462 1 C11H6F2N+ 190.0463 -0.59
  210.0525 1 C11H7F3N+ 210.0525 0.05
  218.0411 1 C12H6F2NO+ 218.0412 -0.44
  238.0475 1 C12H7F3NO+ 238.0474 0.27
  246.0366 1 C13H6F2NO2+ 246.0361 2.15
  266.0436 1 C13H7F3NO2+ 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
