ACCESSION: MSBNK-Eawag-EQ01136705
RECORD_TITLE: Fenpiclonil; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11367

CH$NAME: Fenpiclonil
CH$NAME: 4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₆Cl₂N₂
CH$EXACT_MASS: 235.9908
CH$SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N
CH$IUPAC: InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H
CH$LINK: CAS 74738-17-3
CH$LINK: CHEBI 34759
CH$LINK: KEGG C14268
CH$LINK: PUBCHEM CID:91724
CH$LINK: INCHIKEY FKLFBQCQQYDUAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82824

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.123 min

MS$FOCUSED_ION: BASE_PEAK 236.998
MS$FOCUSED_ION: PRECURSOR_M/Z 236.9981
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0uxr-0980000000-4dfdf1e050a234be6a9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0543 C9H7+ 1 115.0542 0.79
  139.0415 C10H5N+ 1 139.0417 -0.83
  140.0494 C10H6N+ 1 140.0495 -0.71
  148.0078 C9H5Cl+ 1 148.0074 2.17
  149.0153 C9H6Cl+ 1 149.0153 0.11
  151.0181 C8H6ClN+ 1 151.0183 -1.37
  165.0444 C11H5N2+ 1 165.0447 -1.71
  166.0524 C11H6N2+ 1 166.0525 -0.87
  167.0602 C11H7N2+ 1 167.0604 -0.76
  174.0104 C10H5ClN+ 1 174.0105 -0.8
  175.0183 C10H6ClN+ 1 175.0183 -0.17
  182.9761 C9H5Cl2+ 1 182.9763 -0.76
  201.0217 C11H6ClN2+ 1 201.0214 1.25
  202.0291 C11H7ClN2+ 1 202.0292 -0.55
  209.9868 C10H6Cl2N+ 1 209.9872 -1.96
  236.9982 C11H7Cl2N2+ 1 236.9981 0.6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.0543 670183.2 11
  139.0415 1093202.2 19
  140.0494 12079456 211
  148.0078 297080.3 5
  149.0153 554595.4 9
  151.0181 736383.4 12
  165.0444 1477281.9 25
  166.0524 20690236 362
  167.0602 10264393 179
  174.0104 12846046 224
  175.0183 3952706.5 69
  182.9761 1425174.9 24
  201.0217 2199530 38
  202.0291 57078488 999
  209.9868 273145.7 4
  236.9982 692681.1 12
//