ACCESSION: MSBNK-Eawag-EA066463
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 NEGATIVE
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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.0886
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0728
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$SPLASH: splash10-0019-1900000000-119a9a0503887f6b4c24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0305 C6H4F- 1 95.0303 2.19
  110.0412 C6H5FN- 1 110.0412 0.26
  116.0508 C8H6N- 1 116.0506 2.22
  134.0412 C8H5FN- 1 134.0412 0.74
  136.057 C8H7FN- 1 136.0568 1.61
  150.073 C9H9FN- 1 150.0725 3.99
  152.088 C9H11FN- 1 152.0881 -0.4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  95.0305 35395.2 373
  110.0412 36149 381
  116.0508 3537.6 37
  134.0412 58698.9 619
  136.057 94677.5 999
  150.073 4575.7 48
  152.088 2443 25
//