ACCESSION: MSBNK-Eawag-EQ00354302
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3543
CH$NAME: Carfentrazone-ethyl
CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14Cl2F3N3O3
CH$EXACT_MASS: 411.0364313
CH$SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
CH$LINK: CAS 128639-02-1
CH$LINK: CHEBI 3416
CH$LINK: KEGG C11094
CH$LINK: PUBCHEM CID:86222
CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77773
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441
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 10.983 min
MS$FOCUSED_ION: BASE_PEAK 412.0433
MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437
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 3.15.1.1
PK$SPLASH: splash10-014j-0009000000-6e28bc4a9951640b9f9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  276.974 C10H5Cl2F2N2O+ 5 276.9742 -0.48
  302.0303 C14H12Cl2F2N+ 5 302.0309 -1.97
  316.0048 C12H9Cl2FN3O2+ 5 316.005 -0.64
  338.0066 C15H6ClF3N2O2+ 3 338.0064 0.38
  345.9954 C13H8Cl2F2N3O2+ 3 345.9956 -0.56
  366.0017 C13H9Cl2F3N3O2+ 2 366.0018 -0.51
  384.0123 C13H11Cl2F3N3O3+ 1 384.0124 -0.2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  276.974 976123.6 33
  302.0303 2026651 70
  316.0048 4749507 164
  338.0066 1603692.5 55
  345.9954 28919532 999
  366.0017 28453602 982
  384.0123 4391576 151
//
