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MassBank Record: MSBNK-Athens_Univ-AU241357

Fipronil; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

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

ACCESSION: MSBNK-Athens_Univ-AU241357
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2413

CH$NAME: Fipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4OS
CH$EXACT_MASS: 435.9387064
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)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 75530-68-6
CH$LINK: CHEBI 83394
CH$LINK: KEGG C11099
CH$LINK: PUBCHEM CID:3352
CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3235
CH$LINK: COMPTOX DTXSID4034609

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.475 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 434.9316
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-004i-0009200000-93532f7f7876ea3c193f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  249.9581 C10H2Cl2N3O- 18 249.958 0.42
  317.9675 C11H3Cl2F3N4- 7 317.9692 -5.42
  319.9659 C11H3Cl[37]ClF3N4- 1 319.9657 0.56
  329.9595 C11H3ClF6NS- 7 329.9584 3.13
  330.9609 C10[13]CH3ClF6NS- 1 330.9612 -1.03
  331.9559 C11H3[37]ClF6NS- 1 331.9549 2.8
  332.9602 C11H2ClF4N4S- 5 332.963 -8.58
  334.9572 C10H3Cl2F6N2- 6 334.9583 -3.21
  365.9348 C11H3Cl2F3N4OS- 4 365.9362 -3.78
  366.9371 C10[13]CH3Cl2F3N4OS- 1 366.939 -5.21
  367.9321 C11H3Cl[37]ClF3N4OS- 1 367.9327 -1.74
  398.9541 C12H2ClF6N4OS- 1 398.9548 -1.54
  399.9577 C11[13]CH2ClF6N4OS- 1 399.9576 0.45
  400.9503 C12H2[37]ClF6N4OS- 1 400.9513 -2.38
  434.9312 C12H3Cl2F6N4OS- 1 434.9314 -0.52
  435.9323 C11[13]CH3Cl2F6N4OS- 1 435.9342 -4.47
  436.9276 C12H3Cl[37]ClF6N4OS- 1 436.9279 -0.68
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  249.9581 2548 5
  317.9675 6588 13
  319.9659 3356 6
  329.9595 506180 999
  330.9609 34212 67
  331.9559 109848 216
  332.9602 15596 30
  334.9572 2632 5
  365.9348 24896 49
  366.9371 2556 5
  367.9321 14264 28
  398.9541 84192 166
  399.9577 8856 17
  400.9503 21688 42
  434.9312 134412 265
  435.9323 13464 26
  436.9276 88752 175
//

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