MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Athens_Univ-AU241358

Fipronil; 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-AU241358
RECORD_TITLE: Fipronil; 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 2413

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$EXACT_MASS: 435.9387064
CH$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$LINK: CHEMSPIDER 3235
CH$LINK: COMPTOX DTXSID4034609

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 10.474 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 434.9313
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
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$SPLASH: splash10-004i-0019000000-cd572dfe810e18625b01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0101 C7HF3N2- 3 170.0097 2.19
  217.9857 C8H2ClF3N2- 15 217.9864 -3.22
  243.9885 C9H2ClF3N3- 12 243.9895 -3.89
  249.9585 C8H2ClF3N2S- 17 249.9585 -0.09
  250.9605 C7[13]CH2ClF3N2S- 1 250.9613 -3.33
  251.9548 C8H2[37]ClF3N2S- 1 251.955 -0.6
  277.9529 C9H2ClF3N2OS- 18 277.9534 -1.79
  278.9565 C8[13]CH2ClF3N2OS- 1 278.9562 1.11
  279.9498 C9H2[37]ClF3N2OS- 1 279.9499 -0.31
  280.9555 C11H3Cl2F4- 14 280.9553 0.53
  281.9912 C11H2ClF3N4- 8 281.9926 -4.8
  287.9614 C10H2ClF3N3S- 15 287.9616 -0.69
  317.969 C11H3Cl2F3N4- 8 317.9692 -0.61
  318.9711 C10[13]CH3Cl2F3N4- 1 318.972 -2.95
  319.9656 C11H3Cl[37]ClF3N4- 1 319.9657 -0.46
  329.9599 C11H2ClF3N4OS- 6 329.9595 1.01
  330.9615 C10[13]CH2ClF3N4OS- 1 330.9623 -2.44
  331.9565 C11H2[37]ClF3N4OS- 1 331.956 1.32
  332.9591 C9H2ClF6N3S- 6 332.9568 6.91
  364.9254 C11H3Cl2F6NS- 4 364.9273 -5.24
  365.9354 C11H3Cl2F3N4OS- 4 365.9362 -2.19
  366.9348 C10[13]CH3Cl2F3N4OS- 1 366.939 -11.43
  367.9326 C11H3Cl[37]ClF3N4OS- 1 367.9327 -0.32
  398.9538 C12H2ClF6N4OS- 1 398.9548 -2.35
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  170.0101 6056 9
  217.9857 6696 10
  243.9885 6624 10
  249.9585 79732 126
  250.9605 4876 7
  251.9548 16280 25
  277.9529 38168 60
  278.9565 3392 5
  279.9498 8812 13
  280.9555 6216 9
  281.9912 7408 11
  287.9614 3372 5
  317.969 112156 177
  318.9711 9616 15
  319.9656 54468 86
  329.9599 632064 999
  330.9615 46620 73
  331.9565 147112 232
  332.9591 12568 19
  364.9254 3860 6
  365.9354 26176 41
  366.9348 3448 5
  367.9326 16268 25
  398.9538 4372 6
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo