ACCESSION: MSBNK-Eawag-EA266811
RECORD_TITLE: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 15000
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: splash10-03y0-0092000000-87a4cae42cc9bcada7b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.99 C2H2NS+ 1 71.9902 -3.98
80.0243 C3H2N3+ 1 80.0243 -0.67
87.001 C2H3N2S+ 1 87.0011 -1.33
97.9932 C3H2N2S+ 1 97.9933 -1.33
154.9881 C3H2F3N2S+ 2 154.9885 -2.45
212.9474 C2HCl2F4N3+ 2 212.9478 -1.91
213.9562 C7H3Cl2F3+ 2 213.9558 1.58
227.9587 C2H2Cl2F4N4+ 2 227.9587 -0.24
228.9666 C2H3Cl2F4N4+ 2 228.9665 0.13
233.008 C9H5ClF3N2+ 2 233.0088 -3.21
236.9628 C8H3ClF3NS+ 2 236.9621 2.77
237.9695 C3H3ClF4N4S+ 2 237.9698 -0.92
238.9505 C3HCl2F4N4+ 2 238.9509 -1.68
239.9581 C3H2Cl2F4N4+ 2 239.9587 -2.44
246.0036 C9H4ClF3N3+ 1 246.004 -1.57
250.0457 C11H5F3N4+ 1 250.0461 -1.45
251.9728 C8H4ClF3N2S+ 1 251.973 -0.84
254.9696 C9HF6S+ 2 254.9698 -0.61
255.0072 C10H4F3N3S+ 1 255.0073 -0.13
256.9189 C3HCl2F4N3S+ 2 256.9199 -3.65
257.9274 C3H2Cl2F4N3S+ 2 257.9277 -1.21
258.0035 C10H4ClF3N3+ 1 258.004 -2.19
262.9649 C9H3ClF3N2S+ 2 262.9652 -1.13
263.9736 C9H4ClF3N2S+ 1 263.973 2.3
264.9806 C9H5ClF3N2S+ 1 264.9809 -1.01
273.0142 C10H5ClF3N4+ 1 273.0149 -2.58
274.965 C10H3ClF3N2S+ 2 274.9652 -0.79
282.0177 C11H5F3N4S+ 1 282.0182 -1.61
282.9227 C4HCl2F4N4S+ 2 282.923 -0.92
284.0071 C11H4ClF3N4+ 1 284.0071 -0.03
285.0146 C11H5ClF3N4+ 1 285.0149 -1.03
289.9758 C10H4ClF3N3S+ 3 289.9761 -1.13
292.9722 C11HF6NS+ 2 292.9728 -2.08
316.9866 C11H5ClF3N4S+ 1 316.987 -1.22
319.9833 C12H2F6N2S+ 2 319.9837 -1.47
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
71.99 1693 13
80.0243 2749.1 21
87.001 4032.7 31
97.9932 26171.7 206
154.9881 4684.7 36
212.9474 3721.5 29
213.9562 1984.8 15
227.9587 6845.7 53
228.9666 12179.6 96
233.008 5540.3 43
236.9628 1756 13
237.9695 68007.6 536
238.9505 6431.5 50
239.9581 5373.3 42
246.0036 21952.5 173
250.0457 10823.6 85
251.9728 10426.4 82
254.9696 38489.3 303
255.0072 3051.1 24
256.9189 2377.8 18
257.9274 14023.9 110
258.0035 6318.3 49
262.9649 62987.8 496
263.9736 1963.6 15
264.9806 115334.9 909
273.0142 3346.2 26
274.965 40498.3 319
282.0177 10641.5 83
282.9227 9407.6 74
284.0071 5338.1 42
285.0146 10968.4 86
289.9758 75479.7 595
292.9722 3029.3 23
316.9866 126695.4 999
319.9833 6817.7 53
//
