ACCESSION: MSBNK-Eawag-EQ01136709
RECORD_TITLE: Fenpiclonil; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03dr-9600000000-ecd60537adf39311713a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 -0.63
  63.0229 C5H3+ 1 63.0229 -1.01
  64.0181 C4H2N+ 1 64.0182 -1.27
  65.0387 C5H5+ 1 65.0386 1.47
  72.9839 C3H2Cl+ 1 72.984 -0.45
  74.0151 C6H2+ 1 74.0151 0.14
  75.0228 C6H3+ 1 75.0229 -1.33
  86.015 C7H2+ 1 86.0151 -1.02
  87.0103 C6HN+ 1 87.0104 -0.33
  88.0182 C6H2N+ 1 88.0182 0.22
  88.0306 C7H4+ 1 88.0308 -1.54
  89.0385 C7H5+ 1 89.0386 -0.55
  90.0338 C6H4N+ 1 90.0338 -0.31
  96.9839 C5H2Cl+ 1 96.984 -0.2
  99 C5H4Cl+ 1 98.9996 3.49
  99.0231 C8H3+ 1 99.0229 1.73
  111.0108 C8HN+ 1 111.0104 4.29
  112.0184 C8H2N+ 1 112.0182 1.63
  112.0306 C9H4+ 1 112.0308 -1.4
  113.0385 C9H5+ 1 113.0386 -1.01
  114.034 C8H4N+ 1 114.0338 1.79
  122.9994 C7H4Cl+ 1 122.9996 -1.31
  138.0337 C10H4N+ 1 138.0338 -0.74
  139.0059 C6H4ClN2+ 1 139.0058 0.77
  139.0415 C10H5N+ 1 139.0417 -0.83
  140.0495 C10H6N+ 1 140.0495 0.05
  146.9997 C9H4Cl+ 1 146.9996 0.83
  166.053 C11H6N2+ 1 166.0525 2.81
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  62.0151 2234224.2 234
  63.0229 5933827 623
  64.0181 1105401.9 116
  65.0387 1037368.6 108
  72.9839 1661876.2 174
  74.0151 861404.4 90
  75.0228 1510542 158
  86.015 4260941.5 447
  87.0103 595237.9 62
  88.0182 1737738.9 182
  88.0306 3064864.2 322
  89.0385 2564647.2 269
  90.0338 526171.8 55
  96.9839 770171.8 80
  99 267521.8 28
  99.0231 317062.5 33
  111.0108 356113.7 37
  112.0184 936007.6 98
  112.0306 1096322.4 115
  113.0385 9508040 999
  114.034 2150202.5 225
  122.9994 266445.2 27
  138.0337 2681153.2 281
  139.0059 265337.5 27
  139.0415 741704.4 77
  140.0495 3291739.2 345
  146.9997 373121.1 39
  166.053 320832.3 33
//