ACCESSION: MSBNK-Eawag-EQ01124607
RECORD_TITLE: Ethiprole; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0ar0-0920000000-281354668d768c307713
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9792 CHClN+ 1 61.9792 0.2
62.9869 CH2ClN+ 1 62.987 -1.36
68.9947 CF3+ 1 68.9947 0.79
84.9652 CClF2+ 1 84.9651 0.53
106.009 ClH9NOS+ 3 106.0088 1.82
108.9652 C3ClF2+ 1 108.9651 1.11
121.9793 C6HClN+ 2 121.9792 0.9
137.007 C2F3N4+ 3 137.007 0.66
141.9855 Cl2H10NOS+ 3 141.9855 0.03
143.0101 C7H2F3+ 2 143.0103 -1.27
157.0133 C7H2F3N+ 2 157.0134 -0.46
158.0214 C7H3F3N+ 1 158.0212 1.29
158.9638 C6H3Cl2N+ 3 158.9637 0.38
165.9791 C6H2ClF3+ 2 165.9792 -0.41
166.9869 C6H3ClF3+ 1 166.987 -0.67
172.9836 C2HClF3N4+ 3 172.9836 -0.07
173.992 C7H3ClF2N+ 3 173.9917 2.21
176.9713 C7HClF3+ 2 176.9713 -0.01
177.9788 C7H2ClF3+ 3 177.9792 -2.31
183.0169 C2H10ClF2N2OS+ 2 183.0165 2.05
192.9901 C7H3ClF3N+ 2 192.9901 0.39
199.9817 C7HClF2N3+ 5 199.9822 -2.12
200.9482 C6H2Cl2F3+ 2 200.948 0.81
212.9477 C7H2Cl2F3+ 1 212.948 -1.45
220.0004 C11HF3NO+ 3 220.0005 -0.41
227.9588 C7H3Cl2F3N+ 2 227.9589 -0.67
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
61.9792 452778.6 30
62.9869 932032.8 62
68.9947 981893.8 66
84.9652 503114.9 33
106.009 233214.2 15
108.9652 190656.2 12
121.9793 859431.2 57
137.007 436132.1 29
141.9855 448238.1 30
143.0101 4631709.5 312
157.0133 14828203 999
158.0214 419472.1 28
158.9638 720285.1 48
165.9791 9966182 671
166.9869 495625.2 33
172.9836 3119108.2 210
173.992 213130.4 14
176.9713 1564837.2 105
177.9788 3872010.8 260
183.0169 271981.5 18
192.9901 2681808.2 180
199.9817 1408401.5 94
200.9482 3792457.2 255
212.9477 3612398.5 243
220.0004 988334.1 66
227.9588 2135354.8 143
//
