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MassBank Record: MSBNK-LCSB-LU059153

Fipronil; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU059153
RECORD_TITLE: Fipronil; LC-ESI-QFT; MS2; CE: 45; 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 5023
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5019
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 63658019.28125
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$SPLASH: splash10-0032-0390000000-f652d161eabde85ac586
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.63
  65.9985 C3NO- 2 65.9985 -0.41
  66.0098 C2N3- 1 66.0098 -0.11
  66.9416 ClS- 1 66.9415 1.9
  76.0067 C4N2- 1 76.0067 -0.03
  77.0146 C4HN2- 2 77.0145 0.52
  81.9758 C3NS- 2 81.9757 0.99
  84.9907 CF3O- 1 84.9907 -0.08
  88.0067 C5N2- 2 88.0067 -0.1
  89.0145 C5HN2- 2 89.0145 -0.18
  113.0144 C7HN2- 2 113.0145 -1.06
  130.9985 C5F3N- 3 130.9988 -2.35
  143.0052 C8FN2- 4 143.0051 0.68
  148.9911 C7H2ClN2- 5 148.9912 -0.88
  150.0035 C7F2N2- 3 150.0035 0.01
  158.009 C6HF3N2- 3 158.0097 -4.64
  160.0018 C6HF3NO- 4 160.0016 1.21
  163.0113 C8HF2N2- 2 163.0113 -0.43
  170.0098 C7HF3N2- 2 170.0097 0.11
  174.0034 C9F2N2- 3 174.0035 -0.66
  182.0098 C8HF3N2- 2 182.0097 0.48
  183.0175 C8H2F3N2- 2 183.0176 -0.26
  199.0118 C11HF2N2- 2 199.0113 2.26
  201.9985 C10F2N2O- 5 201.9984 0.42
  208.9584 C8H2ClN2OS- 10 208.9582 1.05
  212.9491 C7H2Cl2F3- 6 212.9491 -0.08
  216.9786 C8HClF3N2- 7 216.9786 0.17
  217.9863 C8H2ClF3N2- 6 217.9864 -0.31
  222.0046 C10HF3N2O- 2 222.0046 -0.18
  228.9445 C8ClF2N2S- 6 228.9444 0.31
  233.9812 C8H2ClF3N2O- 6 233.9813 -0.63
  235.9555 C8H2ClF3NS- 8 235.9554 0.37
  240.9447 C9ClF2N2S- 6 240.9444 1.02
  242.9846 C9H2F3N2OS- 9 242.9845 0.19
  243.9895 C9H2ClF3N3- 7 243.9895 0.07
  244.9212 C7H2Cl2F3S- 4 244.9212 0.26
  246.0152 C11HF3N4- 2 246.0159 -2.84
  249.9584 C8H2ClF3N2S- 7 249.9585 -0.13
  253.9864 C11H2ClF3N2- 8 253.9864 -0.16
  267.9896 C11H2ClF3N3- 6 267.9895 0.25
  271.9848 C8H2F6N2S- 3 271.9848 -0.29
  276.9459 C9HClF3N2OS- 8 276.9456 1.33
  277.9534 C9H2ClF3N2OS- 9 277.9534 -0.15
  278.9963 C11H2F3N4S- 3 278.9958 1.74
  280.9568 C9H2ClF4N2S- 7 280.9569 -0.18
  281.9925 C11H2ClF3N4- 4 281.9926 -0.07
  283 C11H3ClF3N4- 2 283.0004 -1.41
  287.9616 C10H2ClF3N3S- 8 287.9616 0.24
  303.957 C10H2ClF3N3OS- 8 303.9565 1.59
  317.9692 C12F6N2S- 4 317.9692 -0.08
  329.9595 C11H2ClF3N4OS- 3 329.9595 -0.16
  348.934 C11H2Cl2F3N4S- 4 348.9335 1.61
  350.9883 C12H2ClF6N4- 2 350.9878 1.44
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.9757 660792.6 84
  65.9985 31249.6 4
  66.0098 37538.7 4
  66.9416 9979.5 1
  76.0067 19076.3 2
  77.0146 97426.7 12
  81.9758 46963 6
  84.9907 111976.5 14
  88.0067 129685.9 16
  89.0145 18501.5 2
  113.0144 54386.9 6
  130.9985 8610.6 1
  143.0052 17894.5 2
  148.9911 56920.4 7
  150.0035 97989.7 12
  158.009 8886 1
  160.0018 18879 2
  163.0113 126850.6 16
  170.0098 1879983 241
  174.0034 13337 1
  182.0098 750275.5 96
  183.0175 4511955.5 578
  199.0118 8010.9 1
  201.9985 62280 7
  208.9584 88910.4 11
  212.9491 191121.9 24
  216.9786 123106.1 15
  217.9863 500013.3 64
  222.0046 14754.9 1
  228.9445 28150.6 3
  233.9812 330292.2 42
  235.9555 26631.1 3
  240.9447 28475.8 3
  242.9846 77264.4 9
  243.9895 1316109 168
  244.9212 50742.1 6
  246.0152 16023.4 2
  249.9584 7788870.5 999
  253.9864 475361.8 60
  267.9896 785358.9 100
  271.9848 32998.9 4
  276.9459 10936.3 1
  277.9534 3960826.8 508
  278.9963 20152.3 2
  280.9568 253160.2 32
  281.9925 1886309 241
  283 37943.2 4
  287.9616 414081.3 53
  303.957 75432.9 9
  317.9692 749646.7 96
  329.9595 328230.4 42
  348.934 20669.7 2
  350.9883 49615.8 6
//

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