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MassBank Record: MSBNK-Athens_Univ-AU242260

Fipronil desulfinyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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