ACCESSION: MSBNK-Athens_Univ-AU242259
RECORD_TITLE: Fipronil desulfinyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.241 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 350.9877
MS$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-0029000000-df36ea582a103e601187
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0109 C5FN4- 3 135.0112 -2.29
203.9826 C8H2ClF3N- 2 203.9833 -3.79
205.98 C8H2[37]ClF3N- 1 205.9798 0.95
228.9784 C9HClF3N2- 1 228.9786 -0.99
230.9765 C9H[37]ClF3N2- 1 230.9751 6.22
236.985 C8H2ClF4N2- 1 236.9848 1
261.9802 C9HClF4N3- 4 261.9801 0.42
281.9924 C11H2ClF3N4- 2 281.9926 -0.53
282.994 C10[13]CH2ClF3N4- 1 282.9954 -4.76
283.9892 C11H2[37]ClF3N4- 1 283.9891 0.5
295.0033 C12F5N4- 2 295.0049 -5.45
296.0093 C12HF5N4- 1 296.0127 -11.35
305.985 C11H2ClF5N3- 1 305.9863 -4.26
306.9855 C10[13]CH2ClF5N3- 1 306.9891 -11.63
307.9821 C11H2[37]ClF5N3- 1 307.9828 -2.17
310.9754 C12ClF4N4- 4 310.9753 0.26
316.0173 C12H2F6N4- 1 316.0189 -5.1
324.984 C11H2ClF6N3- 1 324.9847 -1.99
325.9876 C10[13]CH2ClF6N3- 1 325.9875 0.43
326.9806 C11H2[37]ClF6N3- 1 326.9812 -1.73
330.9807 C12HClF5N4- 1 330.9815 -2.45
331.9829 C11[13]CHClF5N4- 1 331.9843 -4.41
332.9783 C12H[37]ClF5N4- 1 332.978 0.74
350.9877 C12H2ClF6N4- 1 350.9878 -0.26
351.9898 C11[13]CH2ClF6N4- 1 351.9906 -2.31
352.9844 C12H2[37]ClF6N4- 1 352.9843 0.45
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
135.0109 4932 14
203.9826 22340 65
205.98 4272 12
228.9784 6176 18
230.9765 1976 5
236.985 3676 10
261.9802 4792 14
281.9924 107452 315
282.994 7960 23
283.9892 19652 57
295.0033 7360 21
296.0093 3064 8
305.985 20596 60
306.9855 2492 7
307.9821 4468 13
310.9754 4648 13
316.0173 7276 21
324.984 22152 65
325.9876 2144 6
326.9806 4696 13
330.9807 44680 131
331.9829 4104 12
332.9783 9012 26
350.9877 340340 999
351.9898 30652 89
352.9844 77616 227
//
