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MassBank Record: MSBNK-Athens_Univ-AU242004

Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU242004
RECORD_TITLE: Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2420

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$EXACT_MASS: 419.9437918
CH$SMILES: NC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.695 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 223.063
MS$FOCUSED_ION: PRECURSOR_M/Z 420.9511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0059000000-96a4c307f35b6e5f2baa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.023 C6H2FN4+ 5 149.0258 -18.74
  154.9886 C2H5Cl2N4+ 5 154.9886 0.34
  237.9681 C5H4Cl2F4N2+ 8 237.9682 -0.53
  246.0037 C9H4ClF3N3+ 6 246.004 -1.25
  254.9713 C6H3ClF3N4S+ 12 254.9714 -0.35
  262.9658 C9H3ClF3N2S+ 11 262.9652 2.15
  264.9799 C6H5Cl2F4N3+ 11 264.9791 2.83
  266.9764 C6H5Cl[37]ClF4N3+ 1 266.9767 -1.25
  274.9623 C7H3Cl2F4N3+ 9 274.9635 -4.15
  285.0159 C11H5ClF3N4+ 3 285.0149 3.35
  289.9768 C10H4ClF3N3S+ 9 289.9761 2.32
  316.9862 C9H5ClF5N3S+ 4 316.9807 17.34
  317.9852 C8[13]CH5ClF5N3S+ 1 317.9846 1.81
  318.9834 C9H5[37]ClF5N3S+ 1 318.9783 15.73
  319.9804 C12H5ClF4N2S+ 6 319.9793 3.58
  420.9469 C12H5Cl2F6N4S+ 1 420.9511 -9.83
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  149.023 484 89
  154.9886 380 70
  237.9681 360 66
  246.0037 524 96
  254.9713 412 75
  262.9658 308 56
  264.9799 1336 246
  266.9764 536 98
  274.9623 336 61
  285.0159 556 102
  289.9768 1044 192
  316.9862 5420 999
  317.9852 752 138
  318.9834 1684 310
  319.9804 628 115
  420.9469 416 76
//

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