ACCESSION: MSBNK-Eawag-EQ01136706
RECORD_TITLE: Fenpiclonil; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0fr6-0920000000-25988b187398c149dd5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0386 C7H5+ 1 89.0386 0.74
  115.0417 C8H5N+ 1 115.0417 0.81
  115.0545 C9H7+ 1 115.0542 1.98
  124.0077 C7H5Cl+ 1 124.0074 1.86
  138.0341 C10H4N+ 1 138.0338 2.02
  139.0417 C10H5N+ 1 139.0417 0.15
  140.0493 C10H6N+ 1 140.0495 -1.04
  147 C9H4Cl+ 1 146.9996 3.01
  148.0075 C9H5Cl+ 1 148.0074 0.31
  149.0148 C9H6Cl+ 1 149.0153 -3.37
  151.0182 C8H6ClN+ 1 151.0183 -0.56
  165.0446 C11H5N2+ 1 165.0447 -0.6
  166.0524 C11H6N2+ 1 166.0525 -1.05
  167.0603 C11H7N2+ 1 167.0604 -0.58
  174.0102 C10H5ClN+ 1 174.0105 -1.68
  175.0185 C10H6ClN+ 1 175.0183 0.97
  182.9763 C9H5Cl2+ 1 182.9763 0.24
  201.0211 C11H6ClN2+ 1 201.0214 -1.71
  202.029 C11H7ClN2+ 1 202.0292 -1.01
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  89.0386 348639.4 13
  115.0417 577507.8 22
  115.0545 1489399.9 57
  124.0077 309241.4 11
  138.0341 992172.1 38
  139.0417 3477818.2 134
  140.0493 25867312 999
  147 608654.2 23
  148.0075 954221.9 36
  149.0148 483869.7 18
  151.0182 2122903 81
  165.0446 1749611.6 67
  166.0524 15670095 605
  167.0603 10039103 387
  174.0102 10102148 390
  175.0185 2963359.2 114
  182.9763 1870131.4 72
  201.0211 492211.3 19
  202.029 18821560 726
//