ACCESSION: MSBNK-Eawag-EQ01124604
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-c6884d302f54a87520af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  212.9481 C7H2Cl2F3+ 2 212.948 0.2
  227.9592 C7H3Cl2F3N+ 3 227.9589 1.41
  240.9541 C7H2Cl2F3N2+ 1 240.9542 -0.12
  254.9698 C8H4Cl2F3N2+ 3 254.9698 0.08
  262.9654 C9H3ClF3N2S+ 3 262.9652 0.85
  271.9319 C8H2Cl2N4OS+ 2 271.9321 -0.8
  285.0157 C11H5ClF3N4+ 3 285.0149 2.85
  296.9267 C9H2Cl2F3N2S+ 1 296.9262 1.57
  315.9804 C11H4ClF3N4S+ 3 315.9792 3.72
  319.9838 C11H5Cl2F3N4+ 2 319.9838 0.06
  350.9485 C11H4Cl2F3N4S+ 2 350.948 1.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  212.9481 3537254.5 51
  227.9592 3041785.5 43
  240.9541 3355670.8 48
  254.9698 69208472 999
  262.9654 408297.4 5
  271.9319 877323.6 12
  285.0157 359037.8 5
  296.9267 615661.5 8
  315.9804 1569584.9 22
  319.9838 254985.1 3
  350.9485 4975633 71
//