ACCESSION: MSBNK-Athens_Univ-AU242262
RECORD_TITLE: Fipronil desulfinyl; LC-ESI-QTOF; MS2; CE: Ramp 27.5-41.2 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 2422
CH$NAME: Fipronil desulfinyl
CH$NAME: Desulfinylfipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4
CH$EXACT_MASS: 387.9717208
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
CH$LINK: CAS
205650-65-3
CH$LINK: CHEBI
83489
CH$LINK: PUBCHEM
CID:22673275
CH$LINK: INCHIKEY
JWKXVHLIRTVXLD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11542895
CH$LINK: COMPTOX
DTXSID0043719
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 27.5-41.2 eV
AC$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 10.224 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 350.9875
MS$FOCUSED_ION: PRECURSOR_M/Z 386.9644
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: splash10-0udi-0049000000-d72a128d4abd4274e528
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9952 CF3- 1 68.9958 -8.62
90.0081 C4N3- 2 90.0098 -18.77
135.0109 C5FN4- 3 135.0112 -2.63
203.9831 C8H2ClF3N- 2 203.9833 -0.95
204.9841 C7[13]CH2ClF3N- 1 204.9861 -10.13
205.9797 C8H2[37]ClF3N- 1 205.9798 -0.53
216.9777 C8HClF3N2- 2 216.9786 -4.28
227.014 C9HF4N3- 3 227.0112 12.3
228.9769 C9HClF3N2- 3 228.9786 -7.36
236.9849 C8H2ClF4N2- 1 236.9848 0.23
243.9927 C3H3ClF6N4- 3 243.9956 -12.05
246.0134 C11HF3N4- 2 246.0159 -10.19
247.0216 C11H2F3N4- 2 247.0237 -8.62
247.9739 C9HClF4N2- 2 247.977 -12.47
261.9818 C11HClF2N4- 3 261.9863 -17.39
262.995 C10[13]CHClF2N4- 1 262.9891 22.21
266.0223 C11H2F4N4- 2 266.0221 0.67
274.9879 C10H2ClF4N3- 3 274.9879 0.2
276.0061 C12F4N4- 4 276.0065 -1.34
278.9735 C10HClF5N2- 1 278.9754 -6.87
280.9834 C11HClF3N4- 2 280.9847 -4.79
281.9922 C11H2ClF3N4- 2 281.9926 -1.16
282.9948 C10[13]CH2ClF3N4- 1 282.9954 -2.06
283.9901 C11H2[37]ClF3N4- 1 283.9891 3.52
284.9916 C8H3ClF5N4- 2 284.9972 -19.77
295.0045 C12F5N4- 2 295.0049 -1.13
296.01 C12HF5N4- 1 296.0127 -9.12
298.9784 C11ClF4N4- 2 298.9753 10.4
305.9852 C11H2ClF5N3- 1 305.9863 -3.68
306.9863 C10[13]CH2ClF5N3- 1 306.9891 -9.04
307.9812 C11H2[37]ClF5N3- 1 307.9828 -5.16
310.9732 C12ClF4N4- 3 310.9753 -6.91
311.981 C12HClF4N4- 2 311.9831 -6.87
312.972 C12[37]ClF4N4- 1 312.9718 0.5
316.0168 C12H2F6N4- 1 316.0189 -6.59
324.9844 C11H2ClF6N3- 1 324.9847 -0.95
325.9852 C10[13]CH2ClF6N3- 1 325.9875 -7.02
326.982 C11H2[37]ClF6N3- 1 326.9812 2.32
330.981 C12HClF5N4- 1 330.9815 -1.51
331.9833 C11[13]CHClF5N4- 1 331.9843 -3.03
350.9873 C12H2ClF6N4- 1 350.9878 -1.46
351.9908 C11[13]CH2ClF6N4- 1 351.9906 0.72
352.9845 C12H2[37]ClF6N4- 1 352.9843 0.74
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
68.9952 2724 16
90.0081 1668 10
135.0109 4276 25
203.9831 10712 64
204.9841 952 5
205.9797 1372 8
216.9777 908 5
227.014 1352 8
228.9769 3364 20
236.9849 6696 40
243.9927 892 5
246.0134 1284 7
247.0216 904 5
247.9739 1332 8
261.9818 4756 28
262.995 920 5
266.0223 988 5
274.9879 1312 7
276.0061 1180 7
278.9735 1000 6
280.9834 844 5
281.9922 74024 446
282.9948 7644 46
283.9901 10732 64
284.9916 880 5
295.0045 8196 49
296.01 2508 15
298.9784 920 5
305.9852 12640 76
306.9863 1192 7
307.9812 1912 11
310.9732 4868 29
311.981 1076 6
312.972 848 5
316.0168 4272 25
324.9844 20708 124
325.9852 1336 8
326.982 2180 13
330.981 25296 152
331.9833 2536 15
350.9873 165752 999
351.9908 20312 122
352.9845 29828 179
//
