ACCESSION: MSBNK-Eawag-EQ01124653
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424
AC$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$SPLASH: splash10-02bb-0191000000-8d401f0125401d7bd81b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.27
  170.0098 C7HF3N2- 1 170.0097 0.42
  182.0102 C8HF3N2- 1 182.0097 2.69
  183.0178 C8H2F3N2- 1 183.0176 1.12
  217.9864 C8H2ClF3N2- 1 217.9864 0.14
  218.9946 C8H3ClF3N2- 2 218.9942 1.53
  233.9804 C11HClF2N2- 2 233.9802 0.89
  243.9895 C9H2ClF3N3- 1 243.9895 0.17
  245.981 C9H2ClF3N2O- 5 245.9813 -1.47
  246.9885 C9H3ClF3N2O- 4 246.9891 -2.5
  249.9586 C8H2ClF3N2S- 2 249.9585 0.33
  253.9857 C11H2ClF3N2- 3 253.9864 -2.95
  261.9586 C9H2ClF3N2S- 2 261.9585 0.46
  267.9891 C11H2ClF3N3- 2 267.9895 -1.38
  277.9534 C9H2ClF3N2OS- 4 277.9534 0.01
  281.9929 C11H2ClF3N4- 2 281.9926 1.16
  282.9999 C11H3ClF3N4- 2 283.0004 -1.8
  313.9647 C11H2ClF3N4S- 2 313.9646 0.36
  317.9693 C11H3Cl2F3N4- 2 317.9692 0.07
  329.9598 C11H2ClF3N4OS- 3 329.9595 0.69
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.9757 1049903.1 48
  170.0098 1575214.4 72
  182.0102 998195.2 46
  183.0178 5353796.5 247
  217.9864 8286107 382
  218.9946 1153800.8 53
  233.9804 436801.3 20
  243.9895 3205792.5 148
  245.981 359244.8 16
  246.9885 869441.6 40
  249.9586 21631942 999
  253.9857 591040.3 27
  261.9586 12029638 555
  267.9891 1738464.1 80
  277.9534 16058397 741
  281.9929 2932085.2 135
  282.9999 371219.3 17
  313.9647 4541871.5 209
  317.9693 3431393.5 158
  329.9598 4116350.2 190
//