ACCESSION: MSBNK-Eawag-EQ01124655
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-01q9-2950000000-5eff162f9872b95e203d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0037 C3N- 1 50.0036 2.09
57.9757 CNS- 1 57.9757 -0.07
76.0067 C4N2- 1 76.0067 -0.2
77.0147 C4HN2- 1 77.0145 1.77
113.0143 C7HN2- 1 113.0145 -1.85
143.0053 C2H8ClN2OS- 2 143.0051 1.18
163.0114 C8HF2N2- 1 163.0113 0.34
182.0099 C8HF3N2- 1 182.0097 0.68
183.0176 C8H2F3N2- 1 183.0176 0.37
203.9775 C3H8Cl2N3OS- 4 203.9771 2.19
212.9501 C7HCl2N3O- 3 212.9502 -0.64
216.9785 C8HClF3N2- 2 216.9786 -0.42
217.9866 C8H2ClF3N2- 1 217.9864 0.77
218.0108 C11HF3N2- 2 218.0097 4.79
218.994 C8H3ClF3N2- 2 218.9942 -0.84
223.9833 C9HClF2N3- 2 223.9833 0.12
233.9801 C11HClF2N2- 2 233.9802 -0.15
243.9892 C9H2ClF3N3- 1 243.9895 -1.02
246.9894 C9H3ClF3N2O- 4 246.9891 0.84
249.9586 C8H2ClF3N2S- 2 249.9585 0.45
261.9584 C9H2ClF3N2S- 2 261.9585 -0.36
267.9895 C11H2ClF3N3- 2 267.9895 0.1
271.9851 C12H6Cl2F2N- 5 271.9851 -0.13
287.9617 C10H2ClF3N3S- 3 287.9616 0.48
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0037 435607 35
57.9757 4279072 344
76.0067 158492.4 12
77.0147 447344.2 36
113.0143 1935471.5 155
143.0053 1546574.8 124
163.0114 5701697.5 459
182.0099 1940330.8 156
183.0176 12398044 999
203.9775 183987.5 14
212.9501 313919.2 25
216.9785 274113.1 22
217.9866 1304185 105
218.0108 255383.2 20
218.994 260274.2 20
223.9833 337284.9 27
233.9801 130771.8 10
243.9892 1558442.6 125
246.9894 297879.4 24
249.9586 2959684.5 238
261.9584 2820645 227
267.9895 2707106.8 218
271.9851 507868.4 40
287.9617 198107 15
//
