ACCESSION: MSBNK-Eawag-EQ01124605
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-ec7eec621d32107bd6e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.9865 C7H3ClF2NO+ 5 189.9866 -0.52
  191.9819 C7H2ClF3N+ 3 191.9822 -1.61
  200.9479 C6H2Cl2F3+ 1 200.948 -0.63
  207.9527 C7H2Cl2F2N+ 2 207.9527 -0.03
  212.948 C7H2Cl2F3+ 1 212.948 0.06
  227.9589 C7H3Cl2F3N+ 2 227.9589 -0.2
  240.9539 C7H2Cl2F3N2+ 1 240.9542 -1.07
  250.0463 C11H5F3N4+ 2 250.0461 1.02
  254.9697 C8H4Cl2F3N2+ 3 254.9698 -0.28
  261.9568 C11H2Cl2N3O+ 3 261.9569 -0.69
  262.9651 C9H3ClF3N2S+ 3 262.9652 -0.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  189.9865 299301.9 6
  191.9819 1965423.6 42
  200.9479 1157744.1 25
  207.9527 614630.7 13
  212.948 9745942 210
  227.9589 15132360 327
  240.9539 944359.9 20
  250.0463 390448.5 8
  254.9697 46193844 999
  261.9568 445882.2 9
  262.9651 492796.9 10
//