ACCESSION: MSBNK-Eawag-EQ01122208
RECORD_TITLE: Cyflumetofen; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-004i-9200000000-56caa8e4bfcf263d7244
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.94
  51.004 CHF2+ 1 51.0041 -2.23
  51.023 C4H3+ 1 51.0229 1.6
  53.0023 C3HO+ 1 53.0022 2.2
  57.0134 C3H2F+ 1 57.0135 -1.13
  63.023 C5H3+ 1 63.0229 0.95
  68.9946 CF3+ 1 68.9947 -1.34
  69.0136 C4H2F+ 1 69.0135 1.99
  71.0293 C4H4F+ 1 71.0292 1.59
  74.0151 C6H2+ 1 74.0151 -0.21
  75.0041 C3HF2+ 1 75.0041 0.23
  75.0229 C6H3+ 1 75.0229 -0.77
  81.0136 C5H2F+ 1 81.0135 0.94
  95.0103 C3H2F3+ 1 95.0103 0.11
  95.0291 C6H4F+ 1 95.0292 -0.84
  99.0038 C5HF2+ 1 99.0041 -2.39
  113.0396 C6H6FO+ 1 113.0397 -0.83
  119.0104 C5H2F3+ 1 119.0103 0.6
  125.0196 C7H3F2+ 1 125.0197 -0.68
  145.0259 C7H4F3+ 1 145.026 -0.47
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0152 244191.5 31
  51.004 692893.1 89
  51.023 307845.2 39
  53.0023 114083.9 14
  57.0134 638704.6 82
  63.023 97377.7 12
  68.9946 1093975.9 141
  69.0136 248293.2 32
  71.0293 180247.5 23
  74.0151 2839363 366
  75.0041 1976811.4 255
  75.0229 7734521 999
  81.0136 250691.1 32
  95.0103 272705.7 35
  95.0291 1676266.4 216
  99.0038 520256 67
  113.0396 600740.3 77
  119.0104 340509.9 43
  125.0196 1439626.9 185
  145.0259 2227295.2 287
//