ACCESSION: MSBNK-Eawag-EQ01124656
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 90%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424
AC$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 8.805 min

MS$FOCUSED_ION: BASE_PEAK 394.9752
MS$FOCUSED_ION: PRECURSOR_M/Z 394.9753
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$SPLASH: splash10-08gl-3910000000-366ca723b54bc5b2f554
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.95
  57.9757 CNS- 1 57.9757 -0.07
  77.0145 C4HN2- 1 77.0145 -0.02
  81.9759 C3NS- 1 81.9757 2.5
  88.0006 C3F2N- 1 88.0004 1.77
  90.0102 C4N3- 1 90.0098 4.64
  98.0041 C7N- 1 98.0036 4.96
  113.0145 C7HN2- 1 113.0145 -0.16
  143.0052 C2H8ClN2OS- 2 143.0051 0.33
  163.0114 C8HF2N2- 1 163.0113 0.34
  182.0098 C8HF3N2- 1 182.0097 0.51
  183.0176 C8H2F3N2- 1 183.0176 0.29
  203.9774 C3H8Cl2N3OS- 4 203.9771 1.89
  212.0075 C8HF3N3O- 6 212.0077 -1.05
  217.9866 C8H2ClF3N2- 1 217.9864 0.84
  218.0101 C11HF3N2- 1 218.0097 1.64
  243.99 C9H2ClF3N3- 2 243.9895 2.11
  261.9586 C9H2ClF3N2S- 2 261.9585 0.34
  267.9893 C11H2ClF3N3- 1 267.9895 -0.7
  271.9855 C12H6Cl2F2N- 6 271.9851 1.67
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0035 707418.2 105
  57.9757 5413101 805
  77.0145 389933.6 58
  81.9759 273182.4 40
  88.0006 264640.2 39
  90.0102 150689 22
  98.0041 220921.9 32
  113.0145 2711291.8 403
  143.0052 5638590 839
  163.0114 6710503 999
  182.0098 603619.3 89
  183.0176 5568614.5 829
  203.9774 406302.9 60
  212.0075 363292.7 54
  217.9866 168097.2 25
  218.0101 210206.5 31
  243.99 407490.7 60
  261.9586 379300 56
  267.9893 1063109.4 158
  271.9855 204629.5 30
//