ACCESSION: MSBNK-CASMI_2016-SM884552
RECORD_TITLE: Fipronil sulfide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8845
CH$NAME: Fipronil sulfide
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4S
CH$EXACT_MASS: 419.94379
CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
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$LINK: CHEBI
83488
CH$LINK: PUBCHEM
CID:9953940
CH$LINK: INCHIKEY
FQXWEKADCSXYOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8129550
CH$LINK: COMPTOX
DTXSID50869644
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.495 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 418.9365
MS$FOCUSED_ION: PRECURSOR_M/Z 418.9365
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03e9-0297000000-f26679fd9251993472ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.9973 F4N- 1 89.9972 0.26
150.0035 C7F2N2- 1 150.0035 -0.18
170.0097 C7HF3N2- 1 170.0097 -0.01
182.0094 C8HF3N2- 1 182.0097 -2.04
183.0178 C8H2F3N2- 1 183.0176 1.44
192.9636 C8H2ClN2S- 2 192.9633 1.57
213.9818 C8HF3N2S- 1 213.9818 0.19
214.9896 C8H2F3N2S- 1 214.9896 -0.12
217.9864 C8H2ClF3N2- 1 217.9864 0.03
226.9896 C9H2F3N2S- 1 226.9896 -0.26
229.9524 C8HClF2N2S- 1 229.9523 0.52
233.9813 C9F2N4S- 3 233.9817 -1.78
234.9475 C8HClF3NS- 2 234.9476 -0.29
245.9814 C10F2N4S- 2 245.9817 -1.14
249.9586 C8H2ClF3N2S- 1 249.9585 0.4
261.9586 C9H2ClF3N2S- 1 261.9585 0.39
280.9582 C9H2ClF4N2S- 1 280.9569 4.76
287.9617 C10H2ClF3N3S- 1 287.9616 0.34
313.9648 C11H2ClF3N4S- 1 313.9646 0.56
330.9536 C10H2ClF6N2S- 2 330.9537 -0.34
349.9413 C11H3Cl2F3N4S- 1 349.9413 0.07
382.9599 C12H2ClF6N4S- 1 382.9598 0.29
418.9366 C12H3Cl2F6N4S- 1 418.9365 0.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
89.9973 26878.2 1
150.0035 1077348.6 49
170.0097 7498218.5 345
182.0094 29141.2 1
183.0178 132955.3 6
192.9636 196307.1 9
213.9818 46350.3 2
214.9896 150392.2 6
217.9864 10879538 501
226.9896 436745.3 20
229.9524 41365.9 1
233.9813 1968852.4 90
234.9475 126558.5 5
245.9814 844856.9 38
249.9586 850178.1 39
261.9586 17796986 821
280.9582 24004.8 1
287.9617 28099.7 1
313.9648 6785119.5 313
330.9536 330197.6 15
349.9413 28516.5 1
382.9599 21652378 999
418.9366 1438009.1 66
//
