ACCESSION: MSBNK-Eawag-EQ00354304
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fbc-0191000000-1bbeb843eae297b42d58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0036 C2HFNO+ 1 74.0037 -1.23
  92.0307 C3H4F2N+ 1 92.0306 0.45
  169.9928 C3H3ClF2N3O+ 5 169.9927 0.44
  176.9665 C2H3Cl2F2N3+ 4 176.9667 -0.79
  195.9959 C9H4ClFNO+ 6 195.996 -0.35
  201.9618 C11ClFO+ 4 201.9616 0.67
  204.9613 C3H3Cl2F2N3O+ 6 204.9616 -1.13
  209.0267 CH13Cl2F2N2O3+ 3 209.0266 0.64
  211.0065 C12H2FNO2+ 4 211.0064 0.25
  212.0149 C9H6ClFN2O+ 6 212.0147 0.65
  213.0018 Cl2F3H10N2O3+ 4 213.0015 1.23
  221.9994 C10H4ClFN2O+ 6 221.9991 1.66
  223.9905 C10H4ClFNO2+ 6 223.9909 -1.87
  228.9975 C9H4ClF2N2O+ 6 228.9975 -0.04
  232.98 C12H3ClFO2+ 6 232.98 0.14
  240.9971 C13HF2NO2+ 6 240.997 0.38
  242.0052 C10H5ClF2N2O+ 7 242.0053 -0.27
  252.0329 C14H5FN2O2+ 5 252.033 -0.16
  276.9738 C13H2ClF2NO2+ 4 276.9737 0.51
  288.0096 C14H6ClFN2O2+ 4 288.0096 -0.06
  302.0298 C14H12Cl2F2N+ 4 302.0309 -3.69
  316.0055 C12H9Cl2FN3O2+ 4 316.005 1.58
  345.9952 C13H8Cl2F2N3O2+ 3 345.9956 -1.09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  74.0036 1427909.4 209
  92.0307 531812.9 78
  169.9928 327736.6 48
  176.9665 5202097.5 764
  195.9959 631066.2 92
  201.9618 367750.4 54
  204.9613 2950194.8 433
  209.0267 633097.7 93
  211.0065 1017003.7 149
  212.0149 212149.9 31
  213.0018 734362.8 107
  221.9994 330514.1 48
  223.9905 2466904.8 362
  228.9975 1431345.6 210
  232.98 1072958.5 157
  240.9971 6799132.5 999
  242.0052 2062743.2 303
  252.0329 1337431.6 196
  276.9738 4357681.5 640
  288.0096 2531991.8 372
  302.0298 2621144.2 385
  316.0055 337943.8 49
  345.9952 1220202.6 179
//
