ACCESSION: MSBNK-Eawag-EQ01124657
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-08fu-6900000000-680a4ee940109fdb915e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.11
  57.9756 CNS- 1 57.9757 -0.86
  74.0037 C5N- 1 74.0036 1.23
  81.9758 C3NS- 1 81.9757 1.19
  86.0037 C6N- 1 86.0036 1.08
  88.0004 C3F2N- 1 88.0004 -0.22
  90.0098 C4N3- 1 90.0098 0.57
  98.0035 C7N- 1 98.0036 -1.19
  111.9998 C2H7ClNS- 1 111.9993 4.43
  113.0145 C7HN2- 1 113.0145 -0.5
  143.0051 C2H8ClN2OS- 2 143.0051 -0.1
  163.0112 C8HF2N2- 1 163.0113 -0.51
  183.0179 C8H2F3N2- 1 183.0176 1.79
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0036 781339.6 159
  57.9756 3747014.5 765
  74.0037 350957.3 71
  81.9758 461824.5 94
  86.0037 665146.8 135
  88.0004 738935.1 151
  90.0098 307574.7 62
  98.0035 1084811.6 221
  111.9998 1538645.4 314
  113.0145 2453204 501
  143.0051 4887197.5 999
  163.0112 1504039.4 307
  183.0179 465097.2 95
//