ACCESSION: MSBNK-Eawag-EA266813
RECORD_TITLE: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-03dr-0090000000-447aed52062d51139b27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.9932 C3H2N2S+ 1 97.9933 -1.03
200.9477 CHCl2F4N3+ 2 200.9478 -0.58
201.993 C3H2F4N4S+ 2 201.9931 -0.35
203.9822 C8H2ClF3N+ 2 203.9822 -0.23
212.9483 C7H2Cl2F3+ 2 212.948 1.19
217.9631 C3H2ClF3N4S+ 3 217.9635 -2.16
220.0012 C8H4ClF3N2+ 1 220.001 0.95
221.0085 C8H5ClF3N2+ 1 221.0088 -1.52
226.9884 C9H2F3N2S+ 2 226.9885 -0.4
227.9585 C2H2Cl2F4N4+ 2 227.9587 -0.86
228.9665 C2H3Cl2F4N4+ 2 228.9665 -0.05
230.9926 C9H3ClF3N2+ 1 230.9931 -2.32
237.9696 C3H3ClF4N4S+ 2 237.9698 -0.58
238.9507 C3HCl2F4N4+ 2 238.9509 -0.59
242.9589 C9H2ClF2N2S+ 1 242.959 -0.53
246.0042 C9H4ClF3N3+ 1 246.004 0.55
247.9541 C4HClF4N4S+ 2 247.9541 -0.2
254.9696 C9HF6S+ 2 254.9698 -0.65
256.9192 C3HCl2F4N3S+ 2 256.9199 -2.52
262.9649 C9H3ClF3N2S+ 2 262.9652 -1.17
264.9807 C9H5ClF3N2S+ 1 264.9809 -0.56
274.9642 C10H3ClF3N2S+ 3 274.9652 -3.56
289.9758 C10H4ClF3N3S+ 3 289.9761 -1.13
316.9878 C11H5ClF3N4S+ 1 316.987 2.38
325.9139 C12Cl2F2N3S+ 2 325.9153 -4.22
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
97.9932 15151.8 230
200.9477 5938.7 90
201.993 20313.3 309
203.9822 7772.2 118
212.9483 5188.8 79
217.9631 4198.8 63
220.0012 2251.7 34
221.0085 6077 92
226.9884 10831.3 164
227.9585 13983.6 212
228.9665 3205.3 48
230.9926 4216.9 64
237.9696 65604 999
238.9507 5449.7 82
242.9589 4771 72
246.0042 6057.2 92
247.9541 15312.1 233
254.9696 7448.5 113
256.9192 4401.2 67
262.9649 50550.3 769
264.9807 15514.1 236
274.9642 8672.9 132
289.9758 2307.7 35
316.9878 2234 34
325.9139 2276.3 34
//
