ACCESSION: MSBNK-Athens_Univ-AU241359
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; CE: 30 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 2413
CH$NAME: Fipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4OS
CH$EXACT_MASS: 435.9387064
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
CH$LINK: CAS
75530-68-6
CH$LINK: CHEBI
83394
CH$LINK: KEGG
C11099
CH$LINK: PUBCHEM
CID:3352
CH$LINK: INCHIKEY
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3235
CH$LINK: COMPTOX
DTXSID4034609
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.492 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 434.931
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
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: splash10-00os-0195000000-f0c5f03c908c7a463512
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
150.0031 C7F2N2- 4 150.0035 -2.88
163.012 C5H2F3N2O- 3 163.0125 -3.08
170.0092 C7HF3N2- 3 170.0097 -2.9
171.0116 C6[13]CHF3N2- 1 171.0125 -5.22
182.009 C8HF3N2- 6 182.0097 -4.16
183.0172 C8H2F3N2- 2 183.0176 -1.76
184.0188 C7[13]CH2F3N2- 1 184.0204 -8.57
208.9565 C5H2Cl2FN3O- 14 208.9564 0.17
212.9485 C2HCl2F4N3- 12 212.9489 -1.96
216.9782 C8HClF3N2- 15 216.9786 -1.95
217.9857 C8H2ClF3N2- 15 217.9864 -3.15
218.9894 C7[13]CH2ClF3N2- 1 218.9892 0.94
219.983 C8H2[37]ClF3N2- 1 219.9829 0.36
233.9803 C8H2ClF3N2O- 15 233.9813 -4.28
235.9776 C8H2[37]ClF3N2O- 1 235.9778 -0.92
242.9824 C6H2ClF4N3O- 16 242.9828 -1.68
243.9884 C9H2ClF3N3- 12 243.9895 -4.34
244.9211 C7H2Cl2F3S- 6 244.9212 -0.27
244.9898 C8[13]CH2ClF3N3- 1 244.9923 -9.99
245.9849 C9H2[37]ClF3N3- 1 245.986 -4.21
249.9585 C8H2ClF3N2S- 16 249.9585 -0.05
250.9601 C7[13]CH2ClF3N2S- 1 250.9613 -4.86
251.9547 C8H2[37]ClF3N2S- 1 251.955 -1.03
252.9582 C8H3ClF3NOS- 13 252.9581 0.3
253.9851 C11H2ClF3N2- 15 253.9864 -5.13
255.9826 C11H2[37]ClF3N2- 1 255.9829 -1.2
262.9521 C10H2Cl2F3N- 19 262.9522 -0.37
267.988 C11H2ClF3N3- 10 267.9895 -5.58
268.9889 C10[13]CH2ClF3N3- 1 268.9923 -12.47
269.9867 C11H2[37]ClF3N3- 1 269.986 2.49
275.9579 C12H2ClFN2OS- 14 275.9566 4.86
277.9533 C9H2ClF3N2OS- 17 277.9534 -0.38
278.9557 C8[13]CH2ClF3N2OS- 1 278.9562 -1.8
279.9493 C9H2[37]ClF3N2OS- 1 279.9499 -2.07
280.9548 C6H2Cl2F5N3- 14 280.9551 -1.12
281.9916 C11H2ClF3N4- 8 281.9926 -3.29
282.9505 C11HCl2F2N3- 12 282.9521 -5.62
282.9954 C10[13]CH2ClF3N4- 1 282.9954 0.2
283.9879 C11H2[37]ClF3N4- 1 283.9891 -4.22
284.9934 C9H3F6N2S- 8 284.9927 2.44
287.9603 C10H2ClF3N3S- 15 287.9616 -4.34
289.9583 C10H2[37]ClF3N3S- 1 289.9581 0.95
303.9535 C7H2Cl2F4N4O- 12 303.9547 -4.14
303.9613 C9H3Cl2F5N2- 12 303.9599 4.59
317.9687 C11H3Cl2F3N4- 8 317.9692 -1.6
318.9706 C10[13]CH3Cl2F3N4- 1 318.972 -4.56
319.9655 C11H3Cl[37]ClF3N4- 1 319.9657 -0.8
320.9684 C12HF6NOS- 6 320.9689 -1.36
321.9615 C11H3ClF4N2OS- 7 321.9596 5.72
329.959 C11H2ClF3N4OS- 7 329.9595 -1.57
330.9625 C10[13]CH2ClF3N4OS- 1 330.9623 0.59
331.9557 C11H2[37]ClF3N4OS- 1 331.956 -0.9
332.9578 C9H2ClF6N3S- 7 332.9568 2.98
334.9518 C11HCl2F4N4- 9 334.952 -0.49
348.9341 C8H3Cl2F4N4OS- 6 348.9346 -1.44
350.932 C8H3Cl[37]ClF4N4OS- 1 350.9311 2.52
350.9854 C12H2ClF6N4- 3 350.9878 -6.62
365.9355 C11H3Cl2F3N4OS- 4 365.9362 -1.88
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
150.0031 884 5
163.012 868 5
170.0092 20504 133
171.0116 1244 8
182.009 5200 33
183.0172 28724 187
184.0188 1616 10
208.9565 896 5
212.9485 832 5
216.9782 900 5
217.9857 21524 140
218.9894 1256 8
219.983 4944 32
233.9803 3568 23
235.9776 804 5
242.9824 2020 13
243.9884 18516 120
244.9211 944 6
244.9898 1272 8
245.9849 5064 32
249.9585 153376 999
250.9601 10020 65
251.9547 37248 242
252.9582 2036 13
253.9851 5372 34
255.9826 1264 8
262.9521 1232 8
267.988 8596 55
268.9889 1020 6
269.9867 1764 11
275.9579 776 5
277.9533 134552 876
278.9557 8408 54
279.9493 30492 198
280.9548 7252 47
281.9916 37712 245
282.9505 1412 9
282.9954 3064 19
283.9879 7844 51
284.9934 1000 6
287.9603 6444 41
289.9583 2244 14
303.9535 936 6
303.9613 1112 7
317.9687 93320 607
318.9706 8592 55
319.9655 51216 333
320.9684 3264 21
321.9615 2724 17
329.959 101360 660
330.9625 8540 55
331.9557 24444 159
332.9578 3824 24
334.9518 1012 6
348.9341 1492 9
350.932 840 5
350.9854 2820 18
365.9355 924 6
//
