ACCESSION: MSBNK-Eawag-EA066455
RECORD_TITLE: Flufenacet OXA; LC-ESI-ITFT; MS2; CE: 60%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-000i-1900000000-0cabee6b4ce6acfa1b42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.024 C6H3- 1 75.024 0.08
  95.0305 C6H4F- 1 95.0303 2.08
  110.0415 C6H5FN- 1 110.0412 2.99
  116.0508 C8H6N- 1 116.0506 2.39
  134.0414 C8H5FN- 1 134.0412 1.63
  136.0571 C8H7FN- 1 136.0568 2.12
  148.057 C9H7FN- 1 148.0568 1.34
  150.0727 C9H9FN- 1 150.0725 1.46
  152.0519 C8H7FNO- 1 152.0517 1.21
  152.0885 C9H11FN- 1 152.0881 2.56
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  75.024 9553 8
  95.0305 190498.3 178
  110.0415 123854.7 116
  116.0508 6977.5 6
  134.0414 99378.3 93
  136.0571 1063645.6 999
  148.057 9584.2 9
  150.0727 104764.2 98
  152.0519 38806.1 36
  152.0885 319311.5 299
//