ACCESSION: MSBNK-Eawag-EQ01124609
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11246

CH$NAME: Ethiprole
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉Cl₂F₃N₄OS
CH$EXACT_MASS: 395.9826
CH$SMILES: CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
CH$IUPAC: InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
CH$LINK: CAS 181587-01-9
CH$LINK: CHEBI 81827
CH$LINK: KEGG C18552
CH$LINK: PUBCHEM CID:9930667
CH$LINK: INCHIKEY FNELVJVBIYMIMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8106298

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426
AC$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 8.795 min

MS$FOCUSED_ION: BASE_PEAK 396.9896
MS$FOCUSED_ION: PRECURSOR_M/Z 396.9899
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 3.11.0.1

PK$SPLASH: splash10-066u-6900000000-36e65171164d09c3d6b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0136 C3H2F+ 1 57.0135 0.9
  61.9792 CHClN+ 1 61.9792 -0.04
  62.9871 CH2ClN+ 1 62.987 0.64
  66.9744 CHClF+ 1 66.9745 -1.44
  68.9946 CF3+ 1 68.9947 -0.86
  69.9746 C2NS+ 1 69.9746 -0.2
  72.9841 C3H2Cl+ 1 72.984 1.35
  75.004 C3HF2+ 1 75.0041 -1.36
  81.0135 C5H2F+ 2 81.0135 0.01
  84.9649 CClF2+ 1 84.9651 -2.79
  87.0103 C6HN+ 2 87.0104 -0.31
  90.9744 C3HClF+ 1 90.9745 -1.28
  92.0058 ClH9OS+ 3 92.0057 0.39
  92.9945 C3F3+ 1 92.9947 -2.17
  106.0091 ClH9NOS+ 2 106.0088 3.26
  107.9762 C6HCl+ 2 107.9761 1.05
  108.9651 C3ClF2+ 1 108.9651 -0.43
  108.984 C6H2Cl+ 2 108.984 0.84
  114.9745 C5HClF+ 2 114.9745 0.04
  116.9946 C5F3+ 1 116.9947 -0.12
  123.9948 C6H3ClN+ 3 123.9949 -0.32
  130.0023 C6HF3+ 2 130.0025 -1.62
  131.0104 ClF2H10OS+ 2 131.0103 0.69
  132.0179 C6H3F3+ 1 132.0181 -1.69
  137.0069 C2F3N4+ 3 137.007 -0.12
  141.9856 Cl2H10NOS+ 3 141.9855 0.89
  143.0102 C7H2F3+ 2 143.0103 -0.63
  157.0131 C7H2F3N+ 2 157.0134 -1.73
  165.979 C6H2ClF3+ 2 165.9792 -0.96
  173.9918 C7H3ClF2N+ 3 173.9917 0.55
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0136 514330.5 105
  61.9792 544076.1 111
  62.9871 687333.1 141
  66.9744 958405.7 197
  68.9946 4071823.2 837
  69.9746 317934 65
  72.9841 434325 89
  75.004 2011355.9 413
  81.0135 1245485.1 256
  84.9649 955593.4 196
  87.0103 1030595.9 211
  90.9744 1401370.1 288
  92.0058 647613.4 133
  92.9945 1175010.1 241
  106.0091 1423016.4 292
  107.9762 1137500.9 233
  108.9651 645459.1 132
  108.984 385933.3 79
  114.9745 626693.2 128
  116.9946 796129.2 163
  123.9948 532747.9 109
  130.0023 863223.1 177
  131.0104 447321.5 92
  132.0179 212283.8 43
  137.0069 734516.2 151
  141.9856 477602.4 98
  143.0102 4856965 999
  157.0131 4244034.5 872
  165.979 3542602 728
  173.9918 248096.9 51
//