ACCESSION: MSBNK-Eawag-EA266807
RECORD_TITLE: Fipronil-sulfide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-01p9-0090000000-2213d2dc11282645c5f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
87.0008 C2H3N2S+ 1 87.0011 -3.4
97.9932 C3H2N2S+ 1 97.9933 -1.23
165.9792 C6H2ClF3+ 2 165.9792 0.28
191.9823 C7H2ClF3N+ 2 191.9822 0.58
200.9477 CHCl2F4N3+ 2 200.9478 -0.68
201.993 C3H2F4N4S+ 2 201.9931 -0.25
207.952 C2HCl2F3N4+ 2 207.9525 -2.25
212.9479 C7H2Cl2F3+ 2 212.948 -0.36
217.9636 C3H2ClF3N4S+ 2 217.9635 0.13
220.001 C8H4ClF3N2+ 1 220.001 0.08
221.0091 C8H5ClF3N2+ 1 221.0088 1.6
226.9884 C9H2F3N2S+ 2 226.9885 -0.71
227.9587 C2H2Cl2F4N4+ 2 227.9587 -0.24
228.9666 C7H4Cl2F3N+ 2 228.9667 -0.4
230.9928 C9H3ClF3N2+ 1 230.9931 -1.46
233.0088 C9H5ClF3N2+ 1 233.0088 -0.07
236.9631 C8H3ClF3NS+ 2 236.9621 3.91
237.9696 C3H3ClF4N4S+ 2 237.9698 -0.75
238.9505 C3HCl2F4N4+ 2 238.9509 -1.68
239.9598 C8H3Cl2F3N+ 4 239.9589 3.48
242.959 C9H2ClF2N2S+ 1 242.959 -0.04
246.0042 C9H4ClF3N3+ 1 246.004 0.83
247.9538 C4HClF4N4S+ 2 247.9541 -1.04
254.9696 C9HF6S+ 2 254.9698 -0.69
256.92 C3HCl2F4N3S+ 2 256.9199 0.44
258.0043 C10H4ClF3N3+ 1 258.004 1.18
262.9649 C9H3ClF3N2S+ 2 262.9652 -0.98
264.9802 C9H5ClF3N2S+ 3 264.9809 -2.48
274.9649 C10H3ClF3N2S+ 2 274.9652 -0.94
325.917 C9HCl2F3N3OS+ 2 325.9164 1.97
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
87.0008 2556.8 16
97.9932 36048.8 236
165.9792 10385.8 68
191.9823 20837.2 136
200.9477 14673.4 96
201.993 37180 243
207.952 6324.4 41
212.9479 10339.8 67
217.9636 11173.4 73
220.001 9258.9 60
221.0091 10877.8 71
226.9884 24356.6 159
227.9587 32820.9 215
228.9666 4584.4 30
230.9928 10729.5 70
233.0088 5042.5 33
236.9631 3814.1 25
237.9696 152380.5 999
238.9505 10014.9 65
239.9598 8079.9 52
242.959 11523.6 75
246.0042 9615 63
247.9538 37277 244
254.9696 15423.9 101
256.92 16254.5 106
258.0043 3500.7 22
262.9649 104496.7 685
264.9802 33893 222
274.9649 8860.3 58
325.917 3491 22
//