ACCESSION: MSBNK-Eawag-EA266806
RECORD_TITLE: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-03dr-0090000000-16e1aba7e424ee6ee1a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.9902 C2H2NS+ 1 71.9902 -0.09
87.0013 C2H3N2S+ 1 87.0011 2.12
97.9932 C3H2N2S+ 1 97.9933 -0.92
165.9797 C6H2ClF3+ 2 165.9792 3.41
191.9821 C7H2ClF3N+ 2 191.9822 -0.46
200.9475 CHCl2F4N3+ 2 200.9478 -1.73
201.9933 C8H3F3NS+ 2 201.9933 -0.01
207.9525 C2HCl2F3N4+ 2 207.9525 0.11
212.9475 C2HCl2F4N3+ 2 212.9478 -1.72
213.9563 C7H3Cl2F3+ 2 213.9558 2.05
221.0095 C8H5ClF3N2+ 3 221.0088 3.05
227.9587 C2H2Cl2F4N4+ 2 227.9587 0.06
228.9666 C2H3Cl2F4N4+ 2 228.9665 0.13
230.992 C9H3ClF3N2+ 1 230.9931 -4.84
233.0085 C9H5ClF3N2+ 1 233.0088 -1.32
237.9697 C3H3ClF4N4S+ 2 237.9698 -0.37
238.9503 C3HCl2F4N4+ 2 238.9509 -2.26
239.959 C8H3Cl2F3N+ 2 239.9589 0.27
246.0037 C9H4ClF3N3+ 1 246.004 -1.16
247.9539 C4HClF4N4S+ 2 247.9541 -0.68
250.046 C11H5F3N4+ 1 250.0461 -0.33
251.9731 C8H4ClF3N2S+ 1 251.973 0.11
254.9696 C9HF6S+ 2 254.9698 -0.54
256.9194 C3HCl2F4N3S+ 2 256.9199 -2.09
257.9264 C3H2Cl2F4N3S+ 1 257.9277 -4.9
258.0039 C10H4ClF3N3+ 1 258.004 -0.6
262.965 C9H3ClF3N2S+ 1 262.9652 -0.64
264.9806 C9H5ClF3N2S+ 1 264.9809 -0.94
273.014 C10H5ClF3N4+ 1 273.0149 -3.24
274.9648 C10H3ClF3N2S+ 3 274.9652 -1.37
282.0162 C8H5ClF4N5+ 2 282.0164 -0.65
282.9224 C4HCl2F4N4S+ 2 282.923 -2.13
284.0069 C11H4ClF3N4+ 1 284.0071 -0.81
285.0139 C11H5ClF3N4+ 1 285.0149 -3.63
289.9755 C10H4ClF3N3S+ 3 289.9761 -2.09
316.988 C11H5ClF3N4S+ 1 316.987 3.07
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
71.9902 2685.7 12
87.0013 4172.3 19
97.9932 47791.3 219
165.9797 2628.9 12
191.9821 7331.6 33
200.9475 9910.9 45
201.9933 14114.6 64
207.9525 4547 20
212.9475 14986.5 68
213.9563 6389.1 29
221.0095 10581.9 48
227.9587 38036.4 174
228.9666 19164.8 88
230.992 8096.2 37
233.0085 10638.5 48
237.9697 217278.9 999
238.9503 15384.3 70
239.959 8150.6 37
246.0037 26024.8 119
247.9539 36618.9 168
250.046 15319.3 70
251.9731 12068.7 55
254.9696 63438.3 291
256.9194 13986.2 64
257.9264 7470.7 34
258.0039 10805.4 49
262.965 199899.9 919
264.9806 130707.6 600
273.014 4937.9 22
274.9648 63699.5 292
282.0162 7302.8 33
282.9224 2772.8 12
284.0069 1856.8 8
285.0139 2828.5 13
289.9755 40148.1 184
316.988 15903.5 73
//
