ACCESSION: MSBNK-Athens_Univ-AU242062
RECORD_TITLE: Fipronil sulfide; LC-ESI-QTOF; MS2; CE: Ramp 28.8-43.1 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2420
CH$NAME: Fipronil sulfide
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4S
CH$EXACT_MASS: 419.9437918
CH$SMILES: NC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N
CH$IUPAC: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
CH$LINK: CAS
120067-83-6
CH$LINK: CHEBI
83488
CH$LINK: PUBCHEM
CID:9953940
CH$LINK: INCHIKEY
FQXWEKADCSXYOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8129550
CH$LINK: COMPTOX
DTXSID50869644
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 28.8-43.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.625 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 59.0129
MS$FOCUSED_ION: PRECURSOR_M/Z 418.9365
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-03k9-1592000000-a7708ef67ea4f5d0e4da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9745 CNS- 1 57.9757 -19.94
59.9699 CN[34]S- 1 59.9709 -17.74
81 C4FN- 1 81.002 -24.62
88.0051 C5N2- 1 88.0067 -17.68
89.9972 F4N- 2 89.9972 -0.24
100.9662 CF3S- 2 100.9678 -16.05
150.0022 C7F2N2- 3 150.0035 -8.93
170.0101 C7HF3N2- 2 170.0097 1.98
171.0123 C6[13]CHF3N2- 1 171.0125 -1.14
192.9621 C10H3Cl2- 5 192.9617 1.96
214.988 C5H2ClF4N3- 7 214.9879 0.36
217.986 C8H2ClF3N2- 6 217.9864 -1.81
218.9885 C7[13]CH2ClF3N2- 1 218.9892 -3.29
219.9818 C8H2[37]ClF3N2- 1 219.9829 -4.88
226.9899 C9H2F3N2S- 5 226.9896 1.36
233.9812 C11HClF2N2- 8 233.9802 4.29
234.945 C5HCl2F4N2- 8 234.9458 -3.51
234.9838 C10[13]CHClF2N2- 1 234.983 3.26
235.9779 C11H[37]ClF2N2- 1 235.9767 5.25
245.9805 C12HClF2N2- 7 245.9802 1.22
249.9578 C8H2ClF3N2S- 9 249.9585 -2.61
250.9613 C7[13]CH2ClF3N2S- 1 250.9613 0.08
251.9546 C8H2[37]ClF3N2S- 1 251.955 -1.5
252.9548 C8H2Cl2F3N2- 9 252.9553 -1.86
261.9579 C9H2ClF3N2S- 8 261.9585 -2.23
262.9599 C8[13]CH2ClF3N2S- 1 262.9613 -5.21
263.9543 C9H2[37]ClF3N2S- 1 263.955 -2.51
264.9571 C12H2ClF2NS- 8 264.957 0.36
313.9641 C11H2ClF3N4S- 4 313.9646 -1.61
314.9659 C10[13]CH2ClF3N4S- 1 314.9674 -4.85
315.9607 C11H2[37]ClF3N4S- 1 315.9611 -1.35
330.9518 C12H3Cl2F6- 5 330.9521 -1.14
382.9575 C12H2ClF6N4S- 1 382.9598 -6.16
383.9612 C11[13]CH2ClF6N4S- 1 383.9626 -3.65
384.9555 C12H2[37]ClF6N4S- 1 384.9563 -2.17
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
57.9745 23528 190
59.9699 920 7
81 1200 9
88.0051 9644 78
89.9972 616 4
100.9662 14192 115
150.0022 3072 24
170.0101 123164 999
171.0123 10144 82
192.9621 832 6
214.988 1420 11
217.986 29952 242
218.9885 1980 16
219.9818 3828 31
226.9899 2660 21
233.9812 42488 344
234.945 904 7
234.9838 3036 24
235.9779 6792 55
245.9805 2340 18
249.9578 14300 115
250.9613 892 7
251.9546 2264 18
252.9548 940 7
261.9579 106820 866
262.9599 10136 82
263.9543 17756 144
264.9571 628 5
313.9641 36860 298
314.9659 4600 37
315.9607 6596 53
330.9518 2796 22
382.9575 7828 63
383.9612 1220 9
384.9555 1668 13
//
