ACCESSION: MSBNK-Athens_Univ-AU242158
RECORD_TITLE: Fipronil sulfone; LC-ESI-QTOF; MS2; CE: 20 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 2421
CH$NAME: Fipronil sulfone
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4O2S
CH$EXACT_MASS: 451.9336210
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
CH$LINK: CAS
120068-36-2
CH$LINK: CHEBI
83487
CH$LINK: PUBCHEM
CID:3078139
CH$LINK: INCHIKEY
LGHZJDKSVUTELU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2336427
CH$LINK: COMPTOX
DTXSID6074750
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 10.876 min
AC$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 450.9263
MS$FOCUSED_ION: PRECURSOR_M/Z 450.9263
MS$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$SPLASH: splash10-03di-0020900000-681db483f1e38af037ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.9577 Cl2H3N2O2- 3 132.9577 0.11
170.0097 C7HF3N2- 7 170.0097 -0.02
182.0089 C8HF3N2- 10 182.0097 -4.7
183.0174 C8H2F3N2- 5 183.0176 -0.73
217.9863 C8H2ClF3N2- 23 217.9864 -0.67
233.9809 C8H2ClF3N2O- 25 233.9813 -2
243.9887 C9H2ClF3N3- 18 243.9895 -3.06
281.9927 C11H2ClF3N4- 12 281.9926 0.36
282.9951 C10[13]CH2ClF3N4- 1 282.9954 -0.99
283.9892 C11H2[37]ClF3N4- 1 283.9891 0.58
297.9864 C11H3ClF6N- 11 297.9864 0.25
345.9531 C11H3ClF6NOS- 10 345.9534 -0.73
347.9503 C11H3[37]ClF6NOS- 1 347.9499 1.38
414.9502 C12H2ClF6N4O2S- 1 414.9497 1.31
415.9519 C11[13]CH2ClF6N4O2S- 1 415.9525 -1.43
416.9469 C12H2[37]ClF6N4O2S- 1 416.9462 1.86
417.9478 C12H2Cl2F6N4O2- 1 417.9464 3.29
450.925 C12H3Cl2F6N4O2S- 1 450.9263 -2.94
452.9228 C12H3Cl[37]ClF6N4O2S- 1 452.9228 -0.17
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
132.9577 5456 7
170.0097 8288 11
182.0089 3752 5
183.0174 21500 30
217.9863 9312 13
233.9809 11924 16
243.9887 8132 11
281.9927 152412 214
282.9951 12980 18
283.9892 30540 43
297.9864 7600 10
345.9531 15160 21
347.9503 3628 5
414.9502 708844 999
415.9519 63496 89
416.9469 175660 247
417.9478 12200 17
450.925 9640 13
452.9228 6132 8
//
