ACCESSION: MSBNK-Eawag-EQ01124603
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0059000000-2c04cc05bc79c1b202a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  212.9509 C4H6Cl2F3S+ 1 212.9514 -2.52
  227.9593 C7H3Cl2F3N+ 4 227.9589 1.87
  240.9544 C7H2Cl2F3N2+ 1 240.9542 1.14
  254.9697 C8H4Cl2F3N2+ 3 254.9698 -0.34
  285.0148 C11H5ClF3N4+ 1 285.0149 -0.58
  296.9272 C9H2Cl2F3N2S+ 1 296.9262 3.11
  314.9718 C11H3ClF3N4S+ 3 314.9714 1.55
  315.9789 C11H4ClF3N4S+ 2 315.9792 -0.91
  320.9922 C11H6Cl2F3N4+ 2 320.9916 1.83
  350.948 C11H4Cl2F3N4S+ 2 350.948 -0.2
  351.9554 C11H5Cl2F3N4S+ 1 351.9559 -1.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  212.9509 413640.2 7
  227.9593 426958.8 7
  240.9544 1864012.6 33
  254.9697 37015804 663
  285.0148 498936.8 8
  296.9272 416916.7 7
  314.9718 564996.1 10
  315.9789 3428622.2 61
  320.9922 660737.4 11
  350.948 55746520 999
  351.9554 914686.7 16
//