ACCESSION: MSBNK-Eawag-EQ01122207
RECORD_TITLE: Cyflumetofen; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-002b-6900000000-c59bb2b858cd62302285
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.004 CHF2+ 1 51.0041 -1.93
  51.0229 C4H3+ 1 51.0229 0.4
  53.0021 C3HO+ 1 53.0022 -1.9
  57.0135 C3H2F+ 1 57.0135 -0.05
  59.0491 C3H7O+ 1 59.0491 -1.1
  68.9946 CF3+ 1 68.9947 -1.46
  69.0136 C4H2F+ 1 69.0135 0.66
  71.0292 C4H4F+ 1 71.0292 1.27
  74.015 C6H2+ 1 74.0151 -0.82
  75.0041 C3HF2+ 1 75.0041 0.44
  75.0229 C6H3+ 1 75.0229 -0.77
  81.0134 C5H2F+ 1 81.0135 -1.89
  95.0102 C3H2F3+ 1 95.0103 -0.69
  95.0291 C6H4F+ 1 95.0292 -0.68
  99.0043 C5HF2+ 1 99.0041 1.92
  113.0398 C6H6FO+ 1 113.0397 0.86
  119.0104 C5H2F3+ 1 119.0103 0.92
  125.0197 C7H3F2+ 1 125.0197 -0.5
  145.0259 C7H4F3+ 1 145.026 -0.47
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.004 378100.9 28
  51.0229 421321.4 32
  53.0021 151376.8 11
  57.0135 532158.9 40
  59.0491 113383.8 8
  68.9946 606969.2 46
  69.0136 73587.2 5
  71.0292 367697 28
  74.015 1015489.5 77
  75.0041 1367177.6 104
  75.0229 4743115 362
  81.0134 277193.9 21
  95.0102 312528.1 23
  95.0291 2154841.5 164
  99.0043 365780.3 27
  113.0398 1113696.6 85
  119.0104 434252.8 33
  125.0197 2528178.2 193
  145.0259 13062414 999
//