ACCESSION: MSBNK-Eawag-EQ00354305
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00bc-1970000000-4a13a9a0d351c1e46c47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0036 C2HFNO+ 1 74.0037 -1.44
  87.0354 C3H4FN2+ 1 87.0353 0.8
  92.0308 C3H4F2N+ 1 92.0306 1.61
  140.9899 C2H2ClF2N3+ 2 140.99 -0.89
  156.001 C7H4ClFN+ 5 156.0011 -0.47
  169.009 C8H5ClFN+ 5 169.0089 0.28
  169.9928 C3H3ClF2N3O+ 5 169.9927 0.53
  176.9665 C2H3Cl2F2N3+ 4 176.9667 -0.7
  183.0116 C11H2FNO+ 2 183.0115 0.31
  185.9918 C8H3ClF2N+ 3 185.9917 0.67
  194.0037 C9H4ClFN2+ 3 194.0042 -2.11
  194.988 C9H3ClFNO+ 6 194.9882 -1.09
  195.9958 C9H4ClFNO+ 7 195.996 -1.05
  201.9618 C11ClFO+ 4 201.9616 0.82
  204.9613 C6ClF2N2O2+ 6 204.9611 1.17
  206.0285 C10H4F2N2O+ 5 206.0286 -0.73
  207.0355 C13H4FN2+ 5 207.0353 0.93
  211.0066 C12H2FNO2+ 6 211.0064 0.68
  212.0145 C9H6ClFN2O+ 6 212.0147 -1.08
  221.9989 C10H4ClFN2O+ 6 221.9991 -0.89
  223.9903 C10H4ClFNO2+ 6 223.9909 -2.62
  228.9975 C9H4ClF2N2O+ 6 228.9975 0.22
  240.9972 C13HF2NO2+ 6 240.997 0.76
  256.968 C10H4Cl2FN2O+ 5 256.9679 0.28
  276.974 C10H5Cl2F2N2O+ 5 276.9742 -0.48
  288.0093 C14H6ClFN2O2+ 3 288.0096 -1.12
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  74.0036 1118896.4 175
  87.0354 322138.5 50
  92.0308 345186.8 54
  140.9899 1908530.4 298
  156.001 347390.2 54
  169.009 1373636.4 215
  169.9928 841987.6 131
  176.9665 6376853.5 999
  183.0116 785691.9 123
  185.9918 186321.6 29
  194.0037 237205.5 37
  194.988 971334.9 152
  195.9958 1645674.2 257
  201.9618 682063.9 106
  204.9613 1446151.5 226
  206.0285 401730.7 62
  207.0355 626906.8 98
  211.0066 1336733.4 209
  212.0145 329226.1 51
  221.9989 237029.8 37
  223.9903 2560133.2 401
  228.9975 928184 145
  240.9972 2935599.5 459
  256.968 213776.9 33
  276.974 251628.2 39
  288.0093 593714.8 93
//
