ACCESSION: MSBNK-LCSB-LU059152
RECORD_TITLE: Fipronil; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 90078749.59375
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$SPLASH: splash10-004j-0095000000-9b2e8316386928a28ad9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.43
  84.9907 CF3O- 1 84.9907 0.46
  88.0067 C5N2- 2 88.0067 -0.44
  150.0035 C7F2N2- 3 150.0035 -0.29
  170.0098 C7HF3N2- 2 170.0097 0.47
  182.0096 C8HF3N2- 2 182.0097 -0.61
  183.0175 C8H2F3N2- 2 183.0176 -0.26
  208.9581 ClF5H3N2OS- 10 208.958 0.27
  212.9495 C7H2Cl2F3- 6 212.9491 1.71
  216.9788 C8HClF3N2- 7 216.9786 0.95
  217.9863 C8H2ClF3N2- 6 217.9864 -0.31
  233.9815 C8H2ClF3N2O- 6 233.9813 0.54
  235.9553 C8H2ClF3NS- 8 235.9554 -0.4
  240.945 C9ClF2N2S- 6 240.9444 2.29
  242.9846 C9H2F3N2OS- 9 242.9845 0.44
  243.9896 C9H2ClF3N3- 6 243.9895 0.39
  244.921 C2HCl2F4N3S- 4 244.921 -0.11
  249.9585 C8H2ClF3N2S- 7 249.9585 0.23
  253.9868 C11H2ClF3N2- 7 253.9864 1.4
  267.9894 C11H2ClF3N3- 6 267.9895 -0.2
  271.9846 C8H2F6N2S- 3 271.9848 -0.74
  276.9458 C9HClF3N2OS- 8 276.9456 0.89
  277.9534 C9H2ClF3N2OS- 9 277.9534 0.18
  278.9959 C11H2F3N4S- 3 278.9958 0.43
  280.957 C9H2ClF4N2S- 7 280.9569 0.25
  281.9926 C11H2ClF3N4- 4 281.9926 0.15
  287.9617 C10H2ClF3N3S- 8 287.9616 0.45
  303.9565 C10H2ClF3N3OS- 7 303.9565 0.19
  329.9596 C11H2ClF3N4OS- 3 329.9595 0.21
  350.9881 C12H2ClF6N4- 2 350.9878 0.83
  364.9282 C11H2Cl2F3N4OS- 2 364.9284 -0.65
  365.9365 C11H3Cl2F3N4OS- 2 365.9362 0.73
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.9757 391614.8 28
  84.9907 248281.3 17
  88.0067 104930.7 7
  150.0035 79431.2 5
  170.0098 1463575.1 105
  182.0096 53279.1 3
  183.0175 377689.4 27
  208.9581 123855.5 8
  212.9495 25092.4 1
  216.9788 35222.7 2
  217.9863 539160.9 38
  233.9815 308039.6 22
  235.9553 37430.7 2
  240.945 15313.3 1
  242.9846 135385.6 9
  243.9896 916496.1 65
  244.921 33973.4 2
  249.9585 12340834 886
  253.9868 72566.8 5
  267.9894 289603.9 20
  271.9846 17118.7 1
  276.9458 18635.6 1
  277.9534 5368575.5 385
  278.9959 40658 2
  280.957 516557.6 37
  281.9926 1149203.9 82
  287.9617 560054.4 40
  303.9565 36465.2 2
  329.9596 13914109 999
  350.9881 196291 14
  364.9282 93738.2 6
  365.9365 275745.5 19
//