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MassBank Record: MSBNK-Athens_Univ-AU242058

Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-

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

ACCESSION: MSBNK-Athens_Univ-AU242058
RECORD_TITLE: Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 20 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 2420

CH$NAME: Fipronil sulfide
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H4Cl2F6N4S
CH$EXACT_MASS: 419.9437918
CH$SMILES: NC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N
CH$IUPAC: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
CH$LINK: CAS 120067-83-6
CH$LINK: CHEBI 83488
CH$LINK: PUBCHEM CID:9953940
CH$LINK: INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8129550
CH$LINK: COMPTOX DTXSID50869644

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.624 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 418.9364
MS$FOCUSED_ION: PRECURSOR_M/Z 418.9365
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$SPLASH: splash10-03e9-0039000000-15b452c8cb2a4a83e5d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0036 C7F2N2- 2 150.0035 0.91
  170.01 C7HF3N2- 2 170.0097 1.74
  171.0125 C6[13]CHF3N2- 1 171.0125 -0.38
  217.986 C8H2ClF3N2- 6 217.9864 -1.98
  218.9884 C7[13]CH2ClF3N2- 1 218.9892 -3.53
  219.9832 C8H2[37]ClF3N2- 1 219.9829 1.38
  233.9818 C11HClF2N2- 6 233.9802 6.91
  235.9769 C11H[37]ClF2N2- 1 235.9767 0.78
  245.9796 C12HClF2N2- 7 245.9802 -2.27
  249.9576 C8H2ClF3N2S- 9 249.9585 -3.37
  251.9547 C8H2[37]ClF3N2S- 1 251.955 -1.22
  261.9586 C9H2ClF3N2S- 10 261.9585 0.28
  262.9603 C8[13]CH2ClF3N2S- 1 262.9613 -3.9
  263.9547 C9H2[37]ClF3N2S- 1 263.955 -0.95
  264.9566 C7HClF3N4S- 8 264.9568 -0.73
  313.9646 C11H2ClF3N4S- 3 313.9646 -0.13
  314.9662 C10[13]CH2ClF3N4S- 1 314.9674 -3.93
  315.9613 C11H2[37]ClF3N4S- 1 315.9611 0.54
  316.9622 C11H2Cl2F3N4- 4 316.9614 2.6
  330.9521 C10H2ClF6N2S- 5 330.9537 -4.87
  332.9519 C10H2[37]ClF6N2S- 1 332.9502 5.19
  382.9602 C12H2ClF6N4S- 1 382.9598 0.84
  383.9616 C11[13]CH2ClF6N4S- 1 383.9626 -2.67
  384.9565 C12H2[37]ClF6N4S- 1 384.9563 0.39
  385.9567 C12H2Cl2F6N4- 1 385.9566 0.16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  150.0036 3228 11
  170.01 64096 221
  171.0125 3532 12
  217.986 42016 144
  218.9884 2752 9
  219.9832 7688 26
  233.9818 11780 40
  235.9769 3452 11
  245.9796 3564 12
  249.9576 5596 19
  251.9547 1488 5
  261.9586 147468 508
  262.9603 9220 31
  263.9547 33828 116
  264.9566 1880 6
  313.9646 289692 999
  314.9662 23836 82
  315.9613 68768 237
  316.9622 4632 15
  330.9521 5984 20
  332.9519 1688 5
  382.9602 269668 929
  383.9616 21672 74
  384.9565 62760 216
  385.9567 4652 16
//

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