ACCESSION: MSBNK-Eawag-EA266804
RECORD_TITLE: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-014i-0039100000-786409d6c3145396c62d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0244 C3H2N3+ 1 80.0243 0.46
87.0011 C2H3N2S+ 1 87.0011 -1.1
96.9855 C3HN2S+ 1 96.9855 0.05
97.9932 C3H2N2S+ 1 97.9933 -0.82
154.9882 C3H2F3N2S+ 2 154.9885 -2.32
181.9993 C4H3F3N3S+ 2 181.9994 -0.6
212.947 C2HCl2F4N3+ 2 212.9478 -3.6
227.9589 C7H3Cl2F3N+ 2 227.9589 0.02
228.9662 C2H3Cl2F4N4+ 2 228.9665 -1.66
237.97 C8H4ClF3NS+ 2 237.97 -0.04
239.9591 C8H3Cl2F3N+ 2 239.9589 0.69
246.004 C9H4ClF3N3+ 1 246.004 -0.23
251.9726 C8H4ClF3N2S+ 2 251.973 -1.72
254.9694 C9HF6S+ 2 254.9698 -1.28
257.9282 C3H2Cl2F4N3S+ 2 257.9277 1.77
262.9649 C9H3ClF3N2S+ 2 262.9652 -1.25
264.9807 C9H5ClF3N2S+ 1 264.9809 -0.6
267.9766 C10H2F6S+ 3 267.9776 -3.81
273.0134 C11F3N6+ 2 273.0131 0.93
274.9651 C10H3ClF3N2S+ 1 274.9652 -0.39
282.0169 C11H5F3N4S+ 1 282.0182 -4.41
282.9228 C4HCl2F4N4S+ 2 282.923 -0.71
284.0071 C11H4ClF3N4+ 1 284.0071 -0.11
285.0149 C11H5ClF3N4+ 1 285.0149 -0.3
289.9759 C10H4ClF3N3S+ 2 289.9761 -0.68
292.973 C10H4Cl2F3N3+ 2 292.9729 0.38
315.9821 C11HF5N4S+ 1 315.9837 -4.94
316.9866 C11H5ClF3N4S+ 1 316.987 -1.31
317.9909 C9H5ClF2N6OS+ 1 317.9897 4.04
319.9834 C12H2F6N2S+ 2 319.9837 -1.12
335.9368 C11H3Cl2F3N3S+ 1 335.9371 -1.11
350.9491 C11H4Cl2F3N4S+ 1 350.948 3.01
351.9559 C11H5Cl2F3N4S+ 1 351.9559 0.09
365.9763 C12H4ClF5N4S+ 1 365.976 0.8
385.9826 C12H5ClF6N4S+ 1 385.9822 1.05
420.9507 C12H5Cl2F6N4S+ 1 420.9511 -0.8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
80.0244 10818.2 13
87.0011 18028 22
96.9855 10132.3 12
97.9932 28079.7 35
154.9882 12080.6 15
181.9993 9633.1 12
212.947 2660.5 3
227.9589 4222.1 5
228.9662 9561 12
237.97 9601.9 12
239.9591 14811 18
246.004 37016.5 47
251.9726 3592.9 4
254.9694 31121.6 39
257.9282 13801.5 17
262.9649 6711 8
264.9807 108804.1 138
267.9766 11828.8 15
273.0134 5389 6
274.9651 14054.1 17
282.0169 4818.7 6
282.9228 12744.7 16
284.0071 10481.3 13
285.0149 35634.5 45
289.9759 39034.9 49
292.973 4141 5
315.9821 4087.3 5
316.9866 784867.1 999
317.9909 5487.2 6
319.9834 97896 124
335.9368 11976.3 15
350.9491 7654.3 9
351.9559 23551.6 29
365.9763 5517.3 7
385.9826 7365.9 9
420.9507 130338.8 165
//
