ACCESSION: MSBNK-Eawag-EQ01124654
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001j-0490000000-aaac1de233f06533d316
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0037 C3N- 1 50.0036 1.48
57.9758 CNS- 1 57.9757 1.12
76.0064 C4N2- 1 76.0067 -4.21
77.0145 C4HN2- 1 77.0145 -0.51
113.0145 C7HN2- 1 113.0145 -0.03
143.0056 C2H8ClN2OS- 3 143.0051 3.21
163.0115 C8HF2N2- 1 163.0113 1.09
170.0097 C7HF3N2- 1 170.0097 -0.3
182.0098 C8HF3N2- 1 182.0097 0.18
183.0176 C8H2F3N2- 1 183.0176 0.45
212.9497 C7HCl2N3O- 3 212.9502 -2.29
216.9789 C8HClF3N2- 1 216.9786 1.47
217.9863 C8H2ClF3N2- 1 217.9864 -0.28
218.009 C11HF3N2- 4 218.0097 -3.33
218.9942 C8H3ClF3N2- 2 218.9942 0
233.9801 C11HClF2N2- 2 233.9802 -0.41
243.9895 C9H2ClF3N3- 1 243.9895 0.04
246.9898 C9H3ClF3N2O- 7 246.9891 2.44
249.9585 C8H2ClF3N2S- 2 249.9585 0.14
253.987 C11H2ClF3N2- 3 253.9864 2.22
261.9585 C9H2ClF3N2S- 2 261.9585 -0.01
267.9897 C11H2ClF3N3- 2 267.9895 0.67
277.9534 C9H2ClF3N2OS- 4 277.9534 -0.1
281.992 C11H2ClF3N4- 2 281.9926 -2.09
287.9621 C10H2ClF3N3S- 4 287.9616 2.07
303.9563 C10H2ClF3N3OS- 5 303.9565 -0.4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0037 251568.3 14
57.9758 2750449.8 157
76.0064 165324.1 9
77.0145 470687.1 27
113.0145 596544.8 34
143.0056 151421.1 8
163.0115 1421743.5 81
170.0097 1358425.8 78
182.0098 3573063.2 205
183.0176 17390512 999
212.9497 469280.6 26
216.9789 367936.4 21
217.9863 5929844.5 340
218.009 345182 19
218.9942 570160.6 32
233.9801 515945.2 29
243.9895 3844327.8 220
246.9898 840960.3 48
249.9585 12963717 744
253.987 654964.2 37
261.9585 10288085 591
267.9897 3299409.5 189
277.9534 5733429.5 329
281.992 2018696.2 115
287.9621 602685.6 34
303.9563 304512.9 17
//
