ACCESSION: MSBNK-Athens_Univ-AU242260
RECORD_TITLE: Fipronil desulfinyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.233 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 350.987
MS$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: splash10-001i-0095000000-f364264214a764b05633
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0011 C4F3N2- 1 133.0019 -6.15
135.0106 C5FN4- 3 135.0112 -4.61
183.0161 C8H2F3N2- 1 183.0176 -7.82
185.0067 C6F3N4- 3 185.0081 -7.47
193.0019 C9F3N2- 2 193.0019 0.18
193.9915 ClF6H3N3- 2 193.9925 -5.02
194.0029 C2F6N4- 3 194.0033 -2.05
203.9829 C8H2ClF3N- 2 203.9833 -1.97
204.9861 C7[13]CH2ClF3N- 1 204.9861 -0.39
205.9807 C8H2[37]ClF3N- 1 205.9798 4.08
207.0098 C3HF6N4- 4 207.0111 -6.11
216.9774 C8HClF3N2- 3 216.9786 -5.47
226.0097 C8H2F6N- 3 226.0097 0.2
227.0156 C11HF2N4- 3 227.0175 -8.44
228.0198 C9H2F4N3- 2 228.019 3.29
228.9779 C9HClF3N2- 2 228.9786 -2.94
229.9803 C8[13]CHClF3N2- 1 229.9814 -4.95
230.9743 C9H[37]ClF3N2- 1 230.9751 -3.56
231.9942 C2H3ClF6N4- 3 231.9956 -6.02
236.9842 C8H2ClF4N2- 3 236.9848 -2.5
237.9881 C7[13]CH2ClF4N2- 1 237.9876 1.98
238.9815 C8H2[37]ClF4N2- 1 238.9813 0.81
242.9964 C10H3ClF3N2- 3 242.9942 8.98
243.9873 C9H2ClF3N3- 2 243.9895 -9
245.0064 C11F3N4- 3 245.0081 -6.69
246.0157 C11HF3N4- 2 246.0159 -0.89
247.024 C11H2F3N4- 1 247.0237 1.2
250.003 C11F4N3- 3 250.0034 -1.65
258.9692 C10ClF4N2- 6 258.9692 0.31
260.9773 C11ClF2N4- 4 260.9785 -4.57
261.9823 C11HClF2N4- 3 261.9863 -15.35
262.9899 C10[13]CHClF2N4- 1 262.9891 3.02
263.9787 C11H[37]ClF2N4- 1 263.9828 -15.62
266.0213 C11H2F4N4- 2 266.0221 -2.89
270.0092 C11HF5N3- 1 270.0096 -1.65
274.9857 C10H2ClF4N3- 2 274.9879 -7.91
276.0057 C12F4N4- 3 276.0065 -2.84
277.0116 C12HF4N4- 2 277.0143 -9.78
278.9741 C10HClF5N2- 1 278.9754 -4.55
280.9809 C9HClF5N3- 2 280.9785 8.72
281.9922 C11H2ClF3N4- 2 281.9926 -1.31
282.9946 C10[13]CH2ClF3N4- 1 282.9954 -2.55
283.9885 C11H2[37]ClF3N4- 1 283.9891 -2.03
284.9911 C8H3ClF5N4- 2 284.9972 -21.25
285.9781 C11HClF4N3- 2 285.9801 -7
290.0161 C11H2F6N3- 1 290.0158 0.74
295.0033 C12F5N4- 2 295.0049 -5.3
296.0103 C12HF5N4- 1 296.0127 -8.04
297.0163 C12H2F5N4- 1 297.0205 -14.16
298.9918 C12H2ClF4N3- 1 298.9879 13.16
305.9851 C11H2ClF5N3- 1 305.9863 -3.75
306.9867 C10[13]CH2ClF5N3- 1 306.9891 -7.87
307.9818 C11H2[37]ClF5N3- 1 307.9828 -3.25
310.9735 C12ClF4N4- 3 310.9753 -5.81
311.9805 C11[13]CClF4N4- 1 311.9781 7.75
312.971 C12[37]ClF4N4- 1 312.9718 -2.45
315.0075 C12HF6N4- 1 315.0111 -11.38
316.0184 C12H2F6N4- 1 316.0189 -1.54
324.9837 C11H2ClF6N3- 1 324.9847 -3.17
325.9854 C10[13]CH2ClF6N3- 1 325.9875 -6.49
326.9796 C11H2[37]ClF6N3- 1 326.9812 -4.93
330.9805 C12HClF5N4- 1 330.9815 -3.26
331.9824 C11[13]CHClF5N4- 1 331.9843 -5.81
332.9762 C12H[37]ClF5N4- 1 332.978 -5.63
349.9768 C12HClF6N4- 1 349.9799 -8.94
350.9865 C12H2ClF6N4- 1 350.9878 -3.49
351.99 C11[13]CH2ClF6N4- 1 351.9906 -1.75
352.9837 C12H2[37]ClF6N4- 1 352.9843 -1.68
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
133.0011 1388 9
135.0106 8308 56
183.0161 1536 10
185.0067 2760 18
193.0019 2804 18
193.9915 1024 6
194.0029 776 5
203.9829 17972 121
204.9861 1092 7
205.9807 4940 33
207.0098 1724 11
216.9774 2072 14
226.0097 1012 6
227.0156 3496 23
228.0198 1440 9
228.9779 4980 33
229.9803 780 5
230.9743 1116 7
231.9942 1372 9
236.9842 15748 106
237.9881 1136 7
238.9815 3804 25
242.9964 1568 10
243.9873 1208 8
245.0064 788 5
246.0157 3288 22
247.024 2228 15
250.003 740 5
258.9692 788 5
260.9773 960 6
261.9823 10236 69
262.9899 1968 13
263.9787 2228 15
266.0213 1976 13
270.0092 1012 6
274.9857 3376 22
276.0057 2956 19
277.0116 1368 9
278.9741 2204 14
280.9809 1852 12
281.9922 147728 999
282.9946 11980 81
283.9885 33096 223
284.9911 1916 12
285.9781 1612 10
290.0161 980 6
295.0033 21516 145
296.0103 7060 47
297.0163 1912 12
298.9918 1132 7
305.9851 18448 124
306.9867 1776 12
307.9818 4232 28
310.9735 10076 68
311.9805 1920 12
312.971 2544 17
315.0075 1448 9
316.0184 6620 44
324.9837 37760 255
325.9854 4000 27
326.9796 9568 64
330.9805 33316 225
331.9824 2996 20
332.9762 6732 45
349.9768 1388 9
350.9865 49428 334
351.99 5524 37
352.9837 10624 71
//
