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MassBank Record: MSBNK-Athens_Univ-AU242005

Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU242005
RECORD_TITLE: Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 223.0629
MS$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$SPLASH: splash10-02ti-0092000000-03ed42c10c9ac60ff4ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  228.9667 C7H4Cl2F3N+ 8 228.9667 -0.1
  237.9688 C7H4Cl2F2N3+ 12 237.9745 -23.88
  238.9703 C11H4Cl2FN+ 14 238.9699 1.58
  239.9603 C6H2ClF3N3S+ 10 239.9605 -0.47
  239.9721 C7H4Cl[37]ClF2N3+ 1 239.9721 0
  246.0035 C9H4ClF3N3+ 6 246.004 -2.17
  251.9691 C11ClF3N2+ 11 251.9697 -2.41
  254.9675 C8H4Cl2F3N2+ 11 254.9698 -9.24
  256.966 C8H4Cl[37]ClF3N2+ 1 256.9674 -5.49
  262.9642 C11H4Cl2F3+ 11 262.9637 1.91
  264.9808 C12HClF3N2+ 12 264.9775 12.42
  266.9743 C12H[37]ClF3N2+ 1 266.9751 -2.92
  274.9641 C12H4Cl2F3+ 11 274.9637 1.75
  285.0133 C11H5ClF3N4+ 4 285.0149 -5.58
  289.9761 C7H4Cl2F4N4+ 9 289.9744 6.09
  291.9703 C7H4Cl[37]ClF4N4+ 1 291.972 -5.7
  316.9873 C11H5ClF3N4S+ 3 316.987 0.92
  318.9822 C11H5[37]ClF3N4S+ 1 318.9846 -7.67
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  228.9667 328 157
  237.9688 1080 518
  238.9703 344 165
  239.9603 456 219
  239.9721 456 219
  246.0035 356 170
  251.9691 364 174
  254.9675 552 265
  256.966 400 192
  262.9642 1036 497
  264.9808 2080 999
  266.9743 700 336
  274.9641 792 380
  285.0133 360 172
  289.9761 1088 522
  291.9703 312 149
  316.9873 2056 987
  318.9822 492 236
//

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