ACCESSION: MSBNK-Athens_Univ-AU242060
RECORD_TITLE: Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 10.635 min
AC$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 418.9358
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$SPLASH: splash10-03di-0290000000-d05f41d38ee7aea57bd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
150.0033 C7F2N2- 2 150.0035 -1.03
170.0096 C7HF3N2- 2 170.0097 -0.69
171.0121 C6[13]CHF3N2- 1 171.0125 -2.79
183.0177 C8H2F3N2- 1 183.0176 0.99
192.9625 ClF5H3N2S- 5 192.9631 -2.97
217.9862 C8H2ClF3N2- 6 217.9864 -0.82
218.9889 C7[13]CH2ClF3N2- 1 218.9892 -1.37
219.9827 C8H2[37]ClF3N2- 1 219.9829 -1.08
226.9895 C9H2F3N2S- 5 226.9896 -0.4
233.9807 C11HClF2N2- 8 233.9802 2.27
234.9478 C8HClF3NS- 8 234.9476 1.01
234.9841 C10[13]CHClF2N2- 1 234.983 4.58
235.977 C11H[37]ClF2N2- 1 235.9767 1.56
245.9803 C12HClF2N2- 6 245.9802 0.5
247.9782 C12H[37]ClF2N2- 1 247.9767 6.12
249.9574 C5H2Cl2F4N3- 9 249.9567 2.56
251.9532 C5H2Cl[37]ClF4N3- 1 251.9532 -0.11
261.9583 C9H2ClF3N2S- 10 261.9585 -0.72
262.9604 C8[13]CH2ClF3N2S- 1 262.9613 -3.35
263.9551 C9H2[37]ClF3N2S- 1 263.955 0.5
264.9556 C9H2Cl2F3N2- 8 264.9553 1.27
313.9635 C11H2ClF3N4S- 4 313.9646 -3.45
330.9498 C12H3Cl2F6- 4 330.9521 -7.19
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
150.0033 5324 18
170.0096 153736 530
171.0121 7340 25
183.0177 1824 6
192.9625 1936 6
217.9862 61176 211
218.9889 3352 11
219.9827 12480 43
226.9895 6224 21
233.9807 27772 95
234.9478 1504 5
234.9841 1880 6
235.977 6376 21
245.9803 4856 16
247.9782 1476 5
249.9574 9936 34
251.9532 2320 8
261.9583 289616 999
262.9604 18752 64
263.9551 63380 218
264.9556 3028 10
313.9635 2960 10
330.9498 1732 5
//
