ACCESSION: MSBNK-LCSB-LU059151
RECORD_TITLE: Fipronil; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 591
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5011
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5006
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 435.9387
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.222 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 434.9313
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 77608026.66797
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 2.99.2

PK$SPLASH: splash10-004i-0009000000-13191b118501406b3499
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.9907 CF3O- 1 84.9907 -0.08
  243.989 C9H2ClF3N3- 7 243.9895 -1.93
  249.9584 C8H2ClF3N2S- 7 249.9585 -0.32
  267.9888 C11H2ClF3N3- 7 267.9895 -2.6
  277.9532 C9H2ClF3N2OS- 9 277.9534 -0.59
  278.9952 C11H2F3N4S- 2 278.9958 -2.09
  280.9569 C9H2ClF4N2S- 7 280.9569 0.14
  281.9924 C11H2ClF3N4- 4 281.9926 -0.61
  287.9617 C10H2ClF3N3S- 8 287.9616 0.66
  317.9691 C12F6N2S- 4 317.9692 -0.37
  329.9595 C11H2ClF3N4OS- 3 329.9595 -0.26
  348.9335 C11H2Cl2F3N4S- 4 348.9335 0.12
  350.9885 C12H2ClF6N4- 2 350.9878 2.14
  364.9286 C11H2Cl2F3N4OS- 2 364.9284 0.68
  365.9362 C11H3Cl2F3N4OS- 2 365.9362 -0.18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  84.9907 235498 7
  243.989 59219.9 1
  249.9584 484994 16
  267.9888 55778.4 1
  277.9532 131181.2 4
  278.9952 47203.4 1
  280.9569 379070.8 12
  281.9924 112813.1 3
  287.9617 140822.4 4
  317.9691 1044274.2 34
  329.9595 30031030 999
  348.9335 138191.1 4
  350.9885 147149.6 4
  364.9286 154746.5 5
  365.9362 2370850 78
//