ACCESSION: MSBNK-Eawag-EQ01137002
RECORD_TITLE: Flumethrin; 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 11370

CH$NAME: Flumethrin
CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₂₂Cl₂FNO₃
CH$EXACT_MASS: 509.0961
CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C
CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3
CH$LINK: CAS 69770-45-2
CH$LINK: CHEBI 39361
CH$LINK: PUBCHEM CID:91702
CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82804

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541
AC$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 16.434 min

MS$FOCUSED_ION: BASE_PEAK 394.2373
MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034
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$SPLASH: splash10-000i-0090000000-25406ce140747db96e17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9946 C7H4ClO+ 2 138.9945 0.68
  203.0614 C13H12Cl+ 2 203.0622 -3.87
  239.039 C13H13Cl2+ 2 239.0389 0.47
  267.0332 C14H13Cl2O+ 2 267.0338 -2.08
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  138.9946 15686 113
  203.0614 41772.8 301
  239.039 138563.8 999
  267.0332 49265.8 355
//