ACCESSION: MSBNK-Eawag-EA266805
RECORD_TITLE: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2668
CH$NAME: Fipronil-sulfide
CH$NAME: 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4S
CH$EXACT_MASS: 419.9438
CH$SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
CH$IUPAC: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
CH$LINK: CAS
120067-83-6
CH$LINK: PUBCHEM
CID:9953940
CH$LINK: INCHIKEY
FQXWEKADCSXYOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8129550
CH$LINK: COMPTOX
DTXSID50869644
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 442.9332
MS$FOCUSED_ION: PRECURSOR_M/Z 420.9511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03y0-0092000000-8014ae747b3ecd17ee5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0243 C3H2N3+ 1 80.0243 0.21
87.0009 C2H3N2S+ 1 87.0011 -2.82
96.9857 C3HN2S+ 1 96.9855 2.42
97.9932 C3H2N2S+ 1 97.9933 -0.92
154.9887 C2H5Cl2N4+ 2 154.9886 0.98
212.9478 C2HCl2F4N3+ 2 212.9478 0.02
227.9591 C7H3Cl2F3N+ 2 227.9589 0.63
228.9668 C7H4Cl2F3N+ 2 228.9667 0.26
233.0083 C9H5ClF3N2+ 1 233.0088 -2.05
237.9697 C3H3ClF4N4S+ 2 237.9698 -0.16
238.9506 C3HCl2F4N4+ 2 238.9509 -1.26
239.9592 C8H3Cl2F3N+ 2 239.9589 1.35
246.0039 C9H4ClF3N3+ 1 246.004 -0.47
247.9538 C4HClF4N4S+ 3 247.9541 -1.41
250.0456 C11H5F3N4+ 1 250.0461 -1.97
251.9726 C8H4ClF3N2S+ 2 251.973 -1.8
254.9696 C9HF6S+ 2 254.9698 -0.65
256.9187 C3HCl2F4N3S+ 1 256.9199 -4.43
257.9277 C3H2Cl2F4N3S+ 2 257.9277 -0.17
258.0044 C10H4ClF3N3+ 1 258.004 1.49
262.9651 C9H3ClF3N2S+ 1 262.9652 -0.56
264.9807 C9H5ClF3N2S+ 1 264.9809 -0.78
267.9764 C10H2F6S+ 3 267.9776 -4.3
273.014 C10H5ClF3N4+ 1 273.0149 -3.39
274.965 C10H3ClF3N2S+ 2 274.9652 -0.87
282.0177 C11H5F3N4S+ 1 282.0182 -1.68
282.9228 C4HCl2F4N4S+ 2 282.923 -0.68
284.0082 C11H4ClF3N4+ 1 284.0071 3.73
285.0148 C11H5ClF3N4+ 1 285.0149 -0.54
289.9757 C10H4ClF3N3S+ 3 289.9761 -1.4
315.9822 C11HF5N4S+ 1 315.9837 -4.65
316.9866 C11H5ClF3N4S+ 1 316.987 -1.31
319.9837 C12H2F6N2S+ 2 319.9837 -0.22
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
80.0243 2971.8 10
87.0009 10943.3 39
96.9857 4854.7 17
97.9932 51199.4 185
154.9887 8156.7 29
212.9478 8221 29
227.9591 14274.7 51
228.9668 18882.4 68
233.0083 12419.9 44
237.9697 124272.5 450
238.9506 11221.8 40
239.9592 11530.9 41
246.0039 40823.7 147
247.9538 10566.1 38
250.0456 19521.7 70
251.9726 21849.9 79
254.9696 85210.5 308
256.9187 5888.4 21
257.9277 22928.5 83
258.0044 15111.6 54
262.9651 119685 433
264.9807 231784.7 839
267.9764 6727.7 24
273.014 6893 24
274.965 83782.7 303
282.0177 19476.4 70
282.9228 17584.3 63
284.0082 9618.8 34
285.0148 30674.4 111
289.9757 147141.9 533
315.9822 3564.4 12
316.9866 275751.2 999
319.9837 17747.4 64
//
