ACCESSION: MSBNK-Eawag-EA066407
RECORD_TITLE: Flufenacet OXA; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 7500
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$SPLASH: splash10-03di-1900000000-81dcd0c2bfa25c3045bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0134 C3H2F+ 1 57.0135 -1.66
  75.0229 C6H3+ 1 75.0229 -0.49
  83.0291 C5H4F+ 1 83.0292 -0.42
  95.029 C6H4F+ 1 95.0292 -1.21
  110.04 C6H5FN+ 1 110.0401 -0.31
  111.0479 C6H6FN+ 1 111.0479 0.28
  112.0555 C6H7FN+ 1 112.0557 -2.18
  113.0397 C6H6FO+ 1 113.0397 0
  122.0402 C7H5FN+ 1 122.0401 1.44
  123.0353 C6H4FN2+ 1 123.0353 0.06
  138.035 C7H5FNO+ 1 138.035 -0.13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0134 18641 1
  75.0229 30612.4 2
  83.0291 1633510 125
  95.029 122176.5 9
  110.04 12999960.1 999
  111.0479 46266.1 3
  112.0555 27239.5 2
  113.0397 70493.4 5
  122.0402 31474.3 2
  123.0353 1220238.9 93
  138.035 211156 16
//