ACCESSION: MSBNK-Eawag-EQ01133502
RECORD_TITLE: Chlorfenapyr; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11335

CH$NAME: Chlorfenapyr
CH$NAME: 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁BrClF₃N₂O
CH$EXACT_MASS: 405.9695
CH$SMILES: CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
CH$LINK: CAS 122453-73-0
CH$LINK: CHEBI 39347
CH$LINK: KEGG C18455
CH$LINK: PUBCHEM CID:91778
CH$LINK: INCHIKEY CWFOCCVIPCEQCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82875

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436
AC$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 12.586 min

MS$FOCUSED_ION: BASE_PEAK 430.9566
MS$FOCUSED_ION: PRECURSOR_M/Z 406.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0a4i-9012000000-99d3133ee0ec16e0fbc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 0.04
  271.0245 C12H7ClF3N2+ 2 271.0244 0.11
  360.9347 C13H6BrClF3N2+ 1 360.9349 -0.71
  376.9658 C14H10BrClF3N2+ 1 376.9662 -1.26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.0491 467802.4 999
  271.0245 81273.3 173
  360.9347 17569.7 37
  376.9658 98731 210
//