ACCESSION: MSBNK-Eawag-EQ01124606
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426
AC$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$SPLASH: splash10-0w4i-0190000000-0bbe73aff0abc043f38d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.9748 C2NS+ 1 69.9746 3.07
  166.9868 C6H3ClF3+ 1 166.987 -0.95
  177.9792 C7H2ClF3+ 2 177.9792 0.09
  183.0169 C2H10ClF2N2OS+ 2 183.0165 2.38
  189.9866 C7H3ClF2NO+ 5 189.9866 0.04
  191.9822 C7H2ClF3N+ 2 191.9822 -0.34
  192.9907 C7H3ClF3N+ 3 192.9901 3.24
  200.948 C6H2Cl2F3+ 1 200.948 -0.25
  207.9528 C7H2Cl2F2N+ 3 207.9527 0.63
  209.9931 C13H3FS+ 4 209.9934 -1.35
  212.948 C7H2Cl2F3+ 1 212.948 -0.16
  218.9939 C8H3ClF3N2+ 3 218.9931 3.27
  220.0006 C11HF3NO+ 2 220.0005 0.77
  227.9589 C7H3Cl2F3N+ 2 227.9589 -0.27
  244.9958 C9H3ClF3N3+ 4 244.9962 -1.82
  254.9698 C8H4Cl2F3N2+ 3 254.9698 0.02
  261.9569 C11H2Cl2N3O+ 3 261.9569 -0.22
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.9748 250991.1 14
  166.9868 355931.4 20
  177.9792 892190.6 50
  183.0169 483673.9 27
  189.9866 789501 44
  191.9822 6640881.5 374
  192.9907 1336333.1 75
  200.948 5557342.5 313
  207.9528 2200260.8 124
  209.9931 355816.4 20
  212.948 10221077 577
  218.9939 547576.4 30
  220.0006 3455725 195
  227.9589 17695768 999
  244.9958 408023.2 23
  254.9698 14841291 837
  261.9569 288502.4 16
//