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MassBank Record: MSBNK-LCSB-LU059154

Fipronil; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU059154
RECORD_TITLE: Fipronil; LC-ESI-QFT; MS2; CE: 60; 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 4981
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4979
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 94122042.18555
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$SPLASH: splash10-001i-1960000000-2ddff2d5137fe2505ae5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.17
  57.9756 CNS- 1 57.9757 -0.76
  64.0067 C3N2- 1 64.0067 0.33
  65.9985 C3NO- 2 65.9985 0.05
  66.0098 C2N3- 1 66.0098 0.47
  66.9415 ClS- 1 66.9415 0.99
  74.0036 C5N- 1 74.0036 0.15
  76.0067 C4N2- 2 76.0067 0.48
  77.0145 C4HN2- 1 77.0145 -0.27
  81.9757 C3NS- 2 81.9757 0.15
  84.9907 CF3O- 1 84.9907 0.55
  88.0067 C5N2- 2 88.0067 -0.01
  89.0145 C5HN2- 2 89.0145 -0.18
  90.0099 CH2F4- 4 90.0098 0.49
  100.0067 C6N2- 2 100.0067 0.49
  112.0004 C5F2N- 2 112.0004 -0.67
  112.0067 C7N2- 2 112.0067 0.05
  113.0145 C7HN2- 2 113.0145 -0.05
  130.9989 C5F3N- 3 130.9988 0.67
  138.0036 C6F2N2- 3 138.0035 0.44
  148.9911 C7H2ClN2- 5 148.9912 -0.57
  150.0035 C7F2N2- 3 150.0035 0.01
  154.9992 C7F3N- 3 154.9988 2.39
  157.0018 C6F3N2- 3 157.0019 -0.41
  158.0097 C6HF3N2- 2 158.0097 -0.1
  160.0017 C6HF3NO- 4 160.0016 1.02
  162.0037 C8F2N2- 3 162.0035 1.43
  163.0113 C8HF2N2- 2 163.0113 0.13
  170.0097 C7HF3N2- 2 170.0097 -0.16
  174.0033 C9F2N2- 3 174.0035 -1.36
  181.0024 C8F3N2- 3 181.0019 2.48
  182.0098 C8HF3N2- 2 182.0097 0.39
  183.0175 C8H2F3N2- 2 183.0176 -0.43
  188.0068 C6H2F6- 4 188.0066 1.13
  191.9835 C7H2ClF3N- 8 191.9833 0.95
  196.9724 C8ClF2N2- 7 196.9724 0.35
  198.004 C11F2N2- 3 198.0035 2.64
  199.0114 C11HF2N2- 2 199.0113 0.57
  201.9985 C10F2N2O- 4 201.9984 0.65
  203.9765 CHClF6N3- 9 203.9769 -1.58
  207.0006 C9H3ClFN3- 5 207.0005 0.67
  208.0124 C9HF3N3- 3 208.0128 -1.93
  208.958 ClF5H3N2OS- 9 208.958 -0.31
  212.007 C8H2F6- 3 212.0066 1.75
  212.9492 C7H2Cl2F3- 6 212.9491 0.28
  213.9731 C3HClF6N2- 9 213.9738 -3.46
  214.9896 C8H2F3N2S- 7 214.9896 0.05
  216.9785 C8HClF3N2- 7 216.9786 -0.32
  217.9863 C8H2ClF3N2- 6 217.9864 -0.31
  218.0097 C11HF3N2- 3 218.0097 -0.2
  222.0048 C10HF3N2O- 2 222.0046 0.57
  223.9833 C6H3ClF6- 7 223.9833 0.17
  227.0175 C8H3F6N- 3 227.0175 0.04
  228.9448 C8ClF2N2S- 6 228.9444 1.44
  229.9524 C8HClF2N2S- 6 229.9523 0.52
  232.0127 C11HF3N3- 2 232.0128 -0.31
  233.9808 C8H2ClF3N2O- 6 233.9813 -2.33
  236.9847 C8H2ClF4N2- 9 236.9848 -0.29
  240.9445 C9ClF2N2S- 6 240.9444 0.13
  242.9847 C9H2F3N2OS- 9 242.9845 0.63
  243.9894 C9H2ClF3N3- 7 243.9895 -0.18
  244.9212 C7H2Cl2F3S- 4 244.9212 0.07
  246.0156 C11HF3N4- 2 246.0159 -1.04
  247.9831 C11HClF2N3- 8 247.9833 -0.6
  249.9584 C8H2ClF3N2S- 7 249.9585 -0.13
  253.9863 C11H2ClF3N2- 8 253.9864 -0.46
  267.9895 C11H2ClF3N3- 6 267.9895 0.02
  271.9845 C10H2ClF3N3O- 3 271.9844 0.43
  277.9533 C9H2ClF3N2OS- 9 277.9534 -0.26
  280.957 C9H2ClF4N2S- 7 280.9569 0.25
  281.9926 C11H2ClF3N4- 4 281.9926 0.04
  282.9997 C11H3ClF3N4- 2 283.0004 -2.49
  287.9617 C10H2ClF3N3S- 8 287.9616 0.34
  303.9562 C10H2ClF3N3OS- 7 303.9565 -1.02
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  50.0035 59509.6 6
  57.9756 1111200.1 121
  64.0067 11683.8 1
  65.9985 48052.7 5
  66.0098 93606.6 10
  66.9415 24130.7 2
  74.0036 14195.3 1
  76.0067 41558.7 4
  77.0145 375182.2 40
  81.9757 116885.7 12
  84.9907 96020.2 10
  88.0067 48965.2 5
  89.0145 27151.9 2
  90.0099 37139.2 4
  100.0067 20488 2
  112.0004 25746.9 2
  112.0067 22648 2
  113.0145 811061.1 88
  130.9989 27110 2
  138.0036 21007.4 2
  148.9911 104696.3 11
  150.0035 72208.1 7
  154.9992 67736.1 7
  157.0018 18117.8 1
  158.0097 42684.3 4
  160.0017 37324.3 4
  162.0037 35487 3
  163.0113 2180163.2 237
  170.0097 711276.1 77
  174.0033 50529.3 5
  181.0024 19229 2
  182.0098 1451734.9 158
  183.0175 9160908 999
  188.0068 62277.5 6
  191.9835 42241.5 4
  196.9724 14799.5 1
  198.004 47779.4 5
  199.0114 37805.5 4
  201.9985 209975.6 22
  203.9765 54214.3 5
  207.0006 11191.4 1
  208.0124 92994.9 10
  208.958 61295.7 6
  212.007 20562 2
  212.9492 396316.9 43
  213.9731 12075.7 1
  214.9896 100888.6 11
  216.9785 219005.5 23
  217.9863 297186 32
  218.0097 121197.6 13
  222.0048 28396.2 3
  223.9833 204425.7 22
  227.0175 18357.9 2
  228.9448 33678.2 3
  229.9524 53769.2 5
  232.0127 28784.4 3
  233.9808 214509.3 23
  236.9847 24486.4 2
  240.9445 33589.3 3
  242.9847 59043.6 6
  243.9894 1329827.6 145
  244.9212 58143.6 6
  246.0156 108734.5 11
  247.9831 64629.8 7
  249.9584 4271892.5 465
  253.9863 356766.6 38
  267.9895 1331186.6 145
  271.9845 155634.6 16
  277.9533 675603.9 73
  280.957 137173.8 14
  281.9926 535995.6 58
  282.9997 25727.2 2
  287.9617 247713.7 27
  303.9562 35277.9 3
//

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