ACCESSION: MSBNK-Eawag-EA066413
RECORD_TITLE: Flufenacet OXA; 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 664

CH$NAME: Flufenacet OXA
CH$NAME: [(4-Fluorophenyl)(isopropyl)amino](oxo)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂FNO₃
CH$EXACT_MASS: 225.0801
CH$SMILES: Fc1ccc(cc1)N(C(C)C)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
CH$LINK: CAS 201668-31-7
CH$LINK: PUBCHEM CID:16212222
CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17340100
CH$LINK: COMPTOX DTXSID2037552

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 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.0871
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0874
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$SPLASH: splash10-03di-1900000000-0b93067aefa8242560ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0134 C3H2F+ 1 57.0135 -2.71
  75.023 C6H3+ 1 75.0229 1.51
  83.0292 C5H4F+ 1 83.0292 0.18
  95.0292 C6H4F+ 1 95.0292 0.06
  110.0401 C6H5FN+ 1 110.0401 0.15
  111.0481 C6H6FN+ 1 111.0479 1.54
  112.0557 C6H7FN+ 1 112.0557 -0.39
  113.0398 C6H6FO+ 1 113.0397 0.62
  122.04 C7H5FN+ 1 122.0401 -0.11
  123.0353 C6H4FN2+ 1 123.0353 0.3
  138.035 C7H5FNO+ 1 138.035 0.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0134 19122.2 1
  75.023 37669.1 2
  83.0292 1709274.3 119
  95.0292 126366.9 8
  110.0401 14319179.7 999
  111.0481 53405.1 3
  112.0557 17753.5 1
  113.0398 65810.5 4
  122.04 37086.8 2
  123.0353 1316400.4 91
  138.035 307031.2 21
//