ACCESSION: MSBNK-Eawag-EQ00354306
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00ov-0910000000-7af461b7a5d31b40a4b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0245 C2H3FN+ 1 60.0244 1.16
  74.0036 C2HFNO+ 1 74.0037 -1.44
  87.0351 C3H4FN2+ 1 87.0353 -2.61
  107.0295 C7H4F+ 1 107.0292 3.49
  116.9902 C5H3ClF+ 3 116.9902 0.53
  132.0245 C8H3FN+ 1 132.0244 0.77
  133.0321 C8H4FN+ 1 133.0322 -1.15
  134.0398 C8H5FN+ 1 134.0401 -1.67
  140.9899 C2H2ClF2N3+ 3 140.99 -0.24
  141.9985 C2HF3N2O2+ 4 141.9985 -0.09
  147.0354 C8H4FN2+ 2 147.0353 0.82
  148.0305 C7H3FN3+ 3 148.0306 -0.47
  151.0431 C5H9ClFN2+ 2 151.0433 -1.03
  152.0503 C8H7FNO+ 1 152.0506 -2.3
  153.998 C8H4ClF+ 4 153.998 -0.16
  156.0006 C7H4ClFN+ 3 156.0011 -3.11
  161.0265 C9H4FNO+ 2 161.0271 -3.7
  165.9853 C8H2ClFN+ 2 165.9854 -0.8
  168.0009 C8H4ClFN+ 4 168.0011 -1.38
  169.009 C8H5ClFN+ 5 169.0089 0.74
  169.9927 C3H3ClF2N3O+ 5 169.9927 -0.28
  176.0379 C9H5FN2O+ 4 176.038 -0.9
  176.9666 C2H3Cl2F2N3+ 4 176.9667 -0.44
  183.0117 C11H2FNO+ 2 183.0115 1.15
  183.9961 C8H4ClFNO+ 6 183.996 0.71
  192.9967 C9H3ClFN2+ 4 192.9963 1.8
  194.0047 C9H4ClFN2+ 3 194.0042 2.61
  194.988 C9H3ClFNO+ 6 194.9882 -1.09
  195.996 C9H4ClFNO+ 6 195.996 0.19
  197.0039 C9H5ClFNO+ 6 197.0038 0.15
  198.0109 C7H2F2N3O2+ 5 198.011 -0.51
  203.9778 C8H5Cl2FN+ 5 203.9778 0.44
  206.0278 C10H4F2N2O+ 5 206.0286 -3.76
  207.0357 C13H4FN2+ 5 207.0353 1.74
  211.0062 C12H2FNO2+ 4 211.0064 -0.76
  223.9906 C10H4ClFNO2+ 6 223.9909 -1.19
  240.9971 C13HF2NO2+ 6 240.997 0.32
  242.0052 C10H5ClF2N2O+ 6 242.0053 -0.4
  252.033 C14H5FN2O2+ 5 252.033 0.14
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  60.0245 271552.4 43
  74.0036 926146.3 147
  87.0351 151941.5 24
  107.0295 284090.6 45
  116.9902 343805.5 54
  132.0245 672282.9 106
  133.0321 511997.1 81
  134.0398 996874.1 158
  140.9899 4605267.5 731
  141.9985 348315 55
  147.0354 115361.5 18
  148.0305 327293.8 51
  151.0431 305676.9 48
  152.0503 187264.2 29
  153.998 172567 27
  156.0006 800555.6 127
  161.0265 486507.4 77
  165.9853 204531.2 32
  168.0009 2747811.5 436
  169.009 1798188 285
  169.9927 1060306.6 168
  176.0379 788018.7 125
  176.9666 6293018 999
  183.0117 875534.3 138
  183.9961 259061 41
  192.9967 263053.6 41
  194.0047 223534.5 35
  194.988 983959.4 156
  195.996 2034195.1 322
  197.0039 359056.8 56
  198.0109 1148355.6 182
  203.9778 302966.3 48
  206.0278 299616.2 47
  207.0357 607151.6 96
  211.0062 771541.5 122
  223.9906 1609035.9 255
  240.9971 710100.5 112
  242.0052 494556 78
  252.033 185956.2 29
//
