ACCESSION: MSBNK-Eawag-EQ01124608
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0aou-1900000000-b892215fe6c51e9075ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9793 CHClN+ 1 61.9792 1.13
62.987 CH2ClN+ 1 62.987 -0.57
66.9745 CHClF+ 1 66.9745 -0.64
68.9946 CF3+ 1 68.9947 -1.53
69.9745 C2NS+ 1 69.9746 -0.85
72.9838 C3H2Cl+ 1 72.984 -2.52
75.0041 C3HF2+ 1 75.0041 0.27
81.0138 C5H2F+ 1 81.0135 3.59
84.965 CClF2+ 1 84.9651 -1.81
90.9743 C3HClF+ 1 90.9745 -2.03
92.0058 ClH9OS+ 3 92.0057 0.64
92.9947 C3F3+ 1 92.9947 0.86
107.9762 C6HCl+ 2 107.9761 0.7
108.9651 C3ClF2+ 1 108.9651 -0.08
108.984 C6H2Cl+ 2 108.984 0.35
114.9745 C5HClF+ 2 114.9745 0.11
116.9944 C5F3+ 1 116.9947 -2.08
121.9792 C6HClN+ 2 121.9792 -0.22
123.9951 C6H3ClN+ 2 123.9949 2.39
127.9826 Cl2H10OS+ 3 127.9824 1.63
130.0024 C6HF3+ 2 130.0025 -0.8
131.0103 ClF2H10OS+ 2 131.0103 -0.12
132.0184 C6H3F3+ 1 132.0181 2.01
137.0067 C2F3N4+ 4 137.007 -1.79
143.0101 C7H2F3+ 2 143.0103 -1.38
157.0132 C7H2F3N+ 2 157.0134 -1.05
158.9638 C6H3Cl2N+ 3 158.9637 0.57
159.0163 C6H2F3N2+ 2 159.0165 -1.28
165.979 C6H2ClF3+ 2 165.9792 -0.87
172.9836 C2HClF3N4+ 3 172.9836 -0.07
176.9714 C7HClF3+ 2 176.9713 0.08
177.979 C7H2ClF3+ 2 177.9792 -0.68
192.9904 C7H3ClF3N+ 3 192.9901 1.9
199.9821 C7HClF2N3+ 4 199.9822 -0.22
212.9482 C7H2Cl2F3+ 2 212.948 1.06
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
61.9793 600021.1 44
62.987 1038445.7 77
66.9745 405066.2 30
68.9946 2664945.2 198
69.9745 252614.3 18
72.9838 184530.7 13
75.0041 693098.9 51
81.0138 265942.2 19
84.965 796976.2 59
90.9743 963215.8 71
92.0058 213808.1 15
92.9947 409874.2 30
107.9762 748039.4 55
108.9651 512646.9 38
108.984 263262.4 19
114.9745 464671.9 34
116.9944 526237.9 39
121.9792 1549312 115
123.9951 1096052.4 81
127.9826 738277.1 54
130.0024 399648.6 29
131.0103 331346.1 24
132.0184 567904.6 42
137.0067 1282605.6 95
143.0101 8786478 653
157.0132 13424570 999
158.9638 445205.7 33
159.0163 349620.2 26
165.979 9150505 680
172.9836 1623680.9 120
176.9714 735392.9 54
177.979 1212150.9 90
192.9904 640224.4 47
199.9821 314353.1 23
212.9482 333742.3 24
//
