ACCESSION: MSBNK-Eawag-EA266810
RECORD_TITLE: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-014i-0039100000-2716ae3891e1ad84519f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0242 C3H2N3+ 1 80.0243 -1.54
87.001 C2H3N2S+ 1 87.0011 -1.44
96.9854 C3HN2S+ 1 96.9855 -1.4
97.9933 C3H2N2S+ 1 97.9933 -0.21
154.9882 C3H2F3N2S+ 2 154.9885 -2.07
181.9989 C4H3F3N3S+ 2 181.9994 -2.69
228.9662 C2H3Cl2F4N4+ 2 228.9665 -1.36
233.0083 C9H5ClF3N2+ 1 233.0088 -2.09
237.9702 C8H4ClF3NS+ 2 237.97 1.1
239.9586 C3H2Cl2F4N4+ 2 239.9587 -0.52
246.0038 C9H4ClF3N3+ 1 246.004 -1.12
254.9694 C9HF6S+ 2 254.9698 -1.4
257.9279 C3H2Cl2F4N3S+ 2 257.9277 0.84
258.0038 C10H4ClF3N3+ 1 258.004 -0.99
259.0117 C10H5ClF3N3+ 1 259.0119 -0.66
262.9659 C9H3ClF3N2S+ 1 262.9652 2.56
264.9806 C9H5ClF3N2S+ 1 264.9809 -1.09
267.9773 C10H2F6S+ 2 267.9776 -1.13
273.0132 C11F3N6+ 2 273.0131 0.35
274.9654 C10H3ClF3N2S+ 1 274.9652 0.59
282.0167 C8H5ClF4N5+ 2 282.0164 0.84
282.9223 C4HCl2F4N4S+ 2 282.923 -2.23
284.0066 C11H4ClF3N4+ 1 284.0071 -1.83
285.0147 C11H5ClF3N4+ 1 285.0149 -1
289.9758 C10H4ClF3N3S+ 2 289.9761 -0.95
292.9722 C11HF6NS+ 2 292.9728 -2.02
315.979 C11H4ClF3N4S+ 1 315.9792 -0.57
316.9866 C11H5ClF3N4S+ 1 316.987 -1.41
317.9894 C9H5ClF2N6OS+ 5 317.9897 -0.8
318.9752 C12HF6N2S+ 2 318.9759 -2.33
319.9834 C12H2F6N2S+ 2 319.9837 -0.94
335.9367 C11H3Cl2F3N3S+ 1 335.9371 -1.32
350.9475 C11H4Cl2F3N4S+ 1 350.948 -1.61
351.9555 C11H5Cl2F3N4S+ 1 351.9559 -1.05
385.984 C12H5ClF6N4S+ 1 385.9822 4.6
420.9506 C12H5Cl2F6N4S+ 1 420.9511 -1.21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
80.0242 3873.3 10
87.001 8706.6 22
96.9854 4534.6 11
97.9933 14625.5 38
154.9882 5063 13
181.9989 4290.9 11
228.9662 4450.8 11
233.0083 2383.5 6
237.9702 4728.4 12
239.9586 6068.3 15
246.0038 20867.9 54
254.9694 14401.5 37
257.9279 8117.8 21
258.0038 1995.2 5
259.0117 1860.6 4
262.9659 3278.9 8
264.9806 51835.1 135
267.9773 4842.3 12
273.0132 1992.9 5
274.9654 5344.9 14
282.0167 1863.4 4
282.9223 5352.4 14
284.0066 4317 11
285.0147 20733.2 54
289.9758 18601.9 48
292.9722 3079.8 8
315.979 1558 4
316.9866 381277.3 999
317.9894 3911.2 10
318.9752 2077.7 5
319.9834 43318.5 113
335.9367 6284.6 16
350.9475 4376.1 11
351.9555 9940.8 26
385.984 3227.6 8
420.9506 65190.1 170
//
