ACCESSION: MSBNK-Eawag-EQ01122206
RECORD_TITLE: Cyflumetofen; LC-ESI-QFT; MS2; CE: 90%; 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 11222

CH$NAME: Cyflumetofen
CH$NAME: 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₄F₃NO₄
CH$EXACT_MASS: 447.1657
CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(C#N)(C(=O)C2=CC=CC=C2C(F)(F)F)C(=O)OCCOC
CH$IUPAC: InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3
CH$LINK: CAS 400882-07-7
CH$LINK: CHEBI 81798
CH$LINK: KEGG C18517
CH$LINK: PUBCHEM CID:11496052
CH$LINK: INCHIKEY AWSZRJQNBMEZOI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9670858

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478
AC$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 12.979 min

MS$FOCUSED_ION: BASE_PEAK 448.1729
MS$FOCUSED_ION: PRECURSOR_M/Z 448.173
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$SPLASH: splash10-0002-0900000000-f4869245c996b81ca9a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.84
  68.9946 CF3+ 1 68.9947 -1.23
  75.004 C3HF2+ 1 75.0041 -0.48
  75.0229 C6H3+ 1 75.0229 -0.57
  95.0291 C6H4F+ 1 95.0292 -0.92
  113.0396 C6H6FO+ 1 113.0397 -1.44
  125.0197 C7H3F2+ 1 125.0197 -0.38
  145.0258 C7H4F3+ 1 145.026 -1.42
  173.0208 C8H4F3O+ 1 173.0209 -0.22
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0491 169071.8 6
  68.9946 131429.2 4
  75.004 296978.2 10
  75.0229 710340.9 25
  95.0291 491052.7 17
  113.0396 285236.9 10
  125.0197 849788.8 30
  145.0258 28125568 999
  173.0208 2370563.8 84
//