ACCESSION: MSBNK-Athens_Univ-AU259002
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2590

CH$NAME: Fluoxastrobin
CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₆ClFN₄O₅
CH$EXACT_MASS: 458.0793255
CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1
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$LINK: CHEBI 83253
CH$LINK: PUBCHEM CID:11048796
CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N
CH$LINK: CHEMSPIDER 9223963
CH$LINK: COMPTOX DTXSID2034625

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.015 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 459.0862
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0000900000-9924c5f8e1ec9a9912b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  188.0365 C13H4N2+ 12 188.0369 -2.08
  367.0384 C21H8ClN4O+ 10 367.0381 0.87
  383.0334 C21H6FN3O4+ 7 383.0337 -0.64
  427.0606 C20H13ClFN4O4+ 1 427.0604 0.54
  428.0633 C19[13]CH13ClFN4O4+ 1 428.0643 -2.31
  429.058 C20H13[37]ClFN4O4+ 1 429.058 -0.02
  430.0599 C20H14ClFN3O5+ 1 430.0601 -0.31
  459.0867 C21H17ClFN4O5+ 1 459.0866 0.31
  460.0893 C20[13]CH17ClFN4O5+ 1 460.0905 -2.56
  461.084 C21H17[37]ClFN4O5+ 1 461.0842 -0.47
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  188.0365 18316 8
  367.0384 19516 9
  383.0334 32000 15
  427.0606 2085248 999
  428.0633 402508 192
  429.058 579116 277
  430.0599 60092 28
  459.0867 454428 217
  460.0893 95828 45
  461.084 117616 56
//