ACCESSION: MSBNK-Eawag-EQ01124659
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424
AC$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$SPLASH: splash10-0a4i-9000000000-bf6d3d8e86b0e1a36ed0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.12
  57.9757 CNS- 1 57.9757 -0.46
  64.0065 C3N2- 1 64.0067 -2.71
  74.0037 C5N- 1 74.0036 1.03
  81.9759 C3NS- 1 81.9757 2.13
  86.0037 C6N- 1 86.0036 0.99
  88.0005 C3F2N- 1 88.0004 0.56
  98.0034 C7N- 1 98.0036 -2.43
  111.9997 C2H7ClNS- 1 111.9993 3
  113.0148 C7HN2- 1 113.0145 2.74
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0036 915723.9 443
  57.9757 2063143.9 999
  64.0065 127805.9 61
  74.0037 522568 253
  81.9759 287575.2 139
  86.0037 605911.5 293
  88.0005 190374.7 92
  98.0034 718865.4 348
  111.9997 245921.8 119
  113.0148 181216.2 87
//