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MassBank Record: MSBNK-Eawag-EA266654

Fipronil; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA266654
RECORD_TITLE: Fipronil; LC-ESI-ITFT; MS2; CE: 45%; 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 2666

CH$NAME: Fipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)-3-pyrazolecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4OS
CH$EXACT_MASS: 435.9387
CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
CH$LINK: CAS 120068-37-3
CH$LINK: CHEBI 5063
CH$LINK: KEGG D01042
CH$LINK: PUBCHEM CID:3352
CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3235
CH$LINK: COMPTOX DTXSID4034609

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 434.9307
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
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$SPLASH: splash10-0032-0390000000-f41f0d76a95170255860
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0096 C7HF3N2- 1 170.0097 -0.95
  182.0093 C8HF3N2- 1 182.0097 -2.26
  183.0171 C8H2F3N2- 1 183.0176 -2.27
  233.9816 C8H2ClF3N2O- 3 233.9813 1.27
  243.9888 C9H2ClF3N3- 1 243.9895 -3
  249.9584 C8H2ClF3N2S- 4 249.9585 -0.32
  253.9871 C11H2ClF3N2- 3 253.9864 2.72
  277.953 C12HClF2N2S- 4 277.9523 2.73
  281.9928 C11H2ClF3N4- 2 281.9926 0.79
  287.962 C10H2ClF3N3S- 4 287.9616 1.69
  317.9696 C11H3Cl2F3N4- 2 317.9692 1.21
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  170.0096 86909.5 392
  182.0093 17523.6 79
  183.0171 105018 474
  233.9816 12304.5 55
  243.9888 46002.1 207
  249.9584 221096.4 999
  253.9871 25136.1 113
  277.953 187195.8 845
  281.9928 110547.7 499
  287.962 16493 74
  317.9696 44198.8 199
//

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