ACCESSION: MSBNK-Eawag-EQ309301
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3093

CH$NAME: Fluazifop-butyl
CH$NAME: 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid butyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀F₃NO₄
CH$EXACT_MASS: 383.13444
CH$SMILES: O=C(OCCCC)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS 69806-50-4
CH$LINK: KEGG C11029
CH$LINK: PUBCHEM CID:50897
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46142
CH$LINK: COMPTOX DTXSID3034612

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 15.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 384.1426
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
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 1.9.6

PK$SPLASH: splash10-001i-0019000000-16c05a77d55921188f50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.7
  254.0798 C13H11F3NO+ 1 254.0787 4.11
  255.0506 C12H8F3NO2+ 1 255.0502 1.86
  256.0588 C12H9F3NO2+ 1 256.058 3.32
  282.0742 C14H11F3NO2+ 1 282.0736 1.88
  310.069 C15H11F3NO3+ 1 310.0686 1.53
  328.0796 C15H13F3NO4+ 2 328.0791 1.44
  384.1423 C19H21F3NO4+ 1 384.1417 1.62
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0543 917470.2 1
  254.0798 698362.9 1
  255.0506 961557.1 1
  256.0588 583110.9 1
  282.0742 121082961.4 214
  310.069 1581495.3 2
  328.0796 151363603.7 268
  384.1423 563131809.1 999
//