ACCESSION: MSBNK-Eawag-EQ305801
RECORD_TITLE: Fluoxastrobin; 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 3058

CH$NAME: Fluoxastrobin
CH$NAME: (E)-[[2-[6-(2-chlorophenoxy)-5-fluoro-pyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylene]-methoxy-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₆ClFN₄O₅
CH$EXACT_MASS: 458.07933
CH$SMILES: Clc4ccccc4Oc3ncnc(Oc2ccccc2C(=N\OC)/C=1OCCON=1)c3F
CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+
CH$LINK: CAS 361377-29-9
CH$LINK: PUBCHEM CID:11048796
CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N
CH$LINK: CHEMSPIDER 9223963
CH$LINK: COMPTOX DTXSID2034625

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

MS$FOCUSED_ION: BASE_PEAK 459.0867
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
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$SPLASH: splash10-056r-0000900000-37071fb99899c67de268
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  188.038 C10H5FN2O+ 3 188.038 -0.07
  231.0197 C11H4FN2O3+ 5 231.02 -1.28
  246.0309 C11H5FN3O3+ 6 246.0309 0.02
  383.0341 C18H9ClFN4O3+ 4 383.0342 -0.24
  427.0602 C20H13ClFN4O4+ 1 427.0604 -0.32
  459.0865 C21H17ClFN4O5+ 1 459.0866 -0.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  188.038 627462.7 3
  231.0197 224453.5 1
  246.0309 195510.3 1
  383.0341 2218894.7 12
  427.0602 179017174.8 999
  459.0865 155052397.7 865
//