ACCESSION: MSBNK-Eawag-EQ01124652
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-0039000000-9ba7674ba695e3041bcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.26
  170.0094 C7HF3N2- 2 170.0097 -1.82
  217.9866 C8H2ClF3N2- 1 217.9864 0.7
  218.9942 C8H3ClF3N2- 2 218.9942 -0.21
  233.9812 C11HClF2N2- 5 233.9802 4.28
  243.9898 C9H2ClF3N3- 2 243.9895 1.29
  245.9812 C9H2ClF3N2O- 5 245.9813 -0.66
  249.9584 C8H2ClF3N2S- 2 249.9585 -0.16
  261.9589 C9H2ClF3N2S- 2 261.9585 1.62
  277.9534 C9H2ClF3N2OS- 4 277.9534 0.01
  281.993 C11H2ClF3N4- 3 281.9926 1.7
  283.0009 C11H3ClF3N4- 3 283.0004 1.97
  287.9624 C10H2ClF3N3S- 4 287.9616 3.02
  303.9565 C10H2ClF3N3OS- 4 303.9565 0
  313.9646 C11H2ClF3N4S- 3 313.9646 -0.12
  317.9688 C11H3Cl2F3N4- 2 317.9692 -1.37
  329.9596 C11H2ClF3N4OS- 3 329.9595 0.13
  330.9672 C11H3ClF3N4OS- 3 330.9674 -0.36
  365.9363 C11H3Cl2F3N4OS- 1 365.9362 0.12
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.9757 272958 6
  170.0094 370171.1 9
  217.9866 2165266.2 55
  218.9942 665294 17
  233.9812 263386.1 6
  243.9898 1074259 27
  245.9812 696693.7 17
  249.9584 13110192 335
  261.9589 2410364 61
  277.9534 5750854.5 147
  281.993 593199.9 15
  283.0009 354029.4 9
  287.9624 610436.7 15
  303.9565 632067.2 16
  313.9646 9683897 248
  317.9688 6752318 173
  329.9596 38979732 999
  330.9672 20303558 520
  365.9363 671637.6 17
//