ACCESSION: MSBNK-Eawag-EQ00354303
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-002b-0049000000-e5619f5dac7fcb9f8f25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0036 C2HFNO+ 1 74.0037 -0.82
  87.0352 C3H4FN2+ 1 87.0353 -1.56
  92.0307 C3H4F2N+ 1 92.0306 0.7
  203.9777 C8H5Cl2FN+ 5 203.9778 -0.39
  204.9612 C6ClF2N2O2+ 5 204.9611 0.57
  232.98 C12H3ClFO2+ 6 232.98 -0.12
  242.0052 C10H5ClF2N2O+ 6 242.0053 -0.59
  258.9595 C13HClFO3+ 4 258.9593 0.72
  276.9739 C13H2ClF2NO2+ 4 276.9737 0.84
  302.03 C14H12Cl2F2N+ 4 302.0309 -3.18
  338.0066 C15H6ClF3N2O2+ 4 338.0064 0.56
  345.9954 C13H8Cl2F2N3O2+ 3 345.9956 -0.56
  366.0014 C13H9Cl2F3N3O2+ 2 366.0018 -1.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  74.0036 501612.9 25
  87.0352 250008.6 12
  92.0307 270823.1 13
  203.9777 389287.8 20
  204.9612 1158193 59
  232.98 269181.8 13
  242.0052 774436.1 40
  258.9595 865107.1 44
  276.9739 10206986 527
  302.03 6975807 360
  338.0066 1980636.9 102
  345.9954 19334772 999
  366.0014 1323376.5 68
//
