ACCESSION: MSBNK-Eawag-EQ01136707
RECORD_TITLE: Fenpiclonil; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-ff414b7069d584e35aac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 1.35
  64.018 C4H2N+ 1 64.0182 -2.94
  65.0258 C4H3N+ 1 65.026 -3.18
  88.0186 C6H2N+ 1 88.0182 4.9
  88.0307 C7H4+ 1 88.0308 -0.94
  89.0386 C7H5+ 1 89.0386 0.74
  90.0465 C7H6+ 1 90.0464 1.44
  112.0307 C9H4+ 1 112.0308 -0.58
  113.0385 C9H5+ 1 113.0386 -0.34
  114.0337 C8H4N+ 1 114.0338 -1.08
  114.0462 C9H6+ 1 114.0464 -2.11
  115.0416 C8H5N+ 1 115.0417 -0.71
  115.0542 C9H7+ 1 115.0542 -0.4
  122.9995 C7H4Cl+ 1 122.9996 -0.69
  124.0073 C7H5Cl+ 1 124.0074 -0.97
  137.0026 C7H4ClN+ 1 137.0027 -0.93
  138.011 C7H5ClN+ 1 138.0105 3.29
  138.0337 C10H4N+ 1 138.0338 -0.85
  139.0416 C10H5N+ 1 139.0417 -0.5
  140.0494 C10H6N+ 1 140.0495 -0.82
  146.9996 C9H4Cl+ 1 146.9996 0.31
  148.0072 C9H5Cl+ 1 148.0074 -1.65
  149.0149 C9H6Cl+ 1 149.0153 -2.35
  151.018 C8H6ClN+ 1 151.0183 -1.87
  165.0446 C11H5N2+ 1 165.0447 -0.51
  166.0525 C11H6N2+ 1 166.0525 -0.59
  167.0606 C11H7N2+ 1 167.0604 1.34
  174.0103 C10H5ClN+ 1 174.0105 -0.97
  175.0184 C10H6ClN+ 1 175.0183 0.27
  176.0141 C9H5ClN2+ 1 176.0136 3.07
  182.9766 C9H5Cl2+ 1 182.9763 1.82
  202.0291 C11H7ClN2+ 1 202.0292 -0.78
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  63.023 483921.5 13
  64.018 624539.6 16
  65.0258 221489.9 6
  88.0186 233062 6
  88.0307 2780907.5 75
  89.0386 1629634.2 44
  90.0465 541871.6 14
  112.0307 1066983.6 28
  113.0385 4707697.5 127
  114.0337 888256 24
  114.0462 657223.6 17
  115.0416 1973711.1 53
  115.0542 2177287.8 59
  122.9995 474157.3 12
  124.0073 478175.4 12
  137.0026 764882.2 20
  138.011 522245.6 14
  138.0337 3635985 98
  139.0416 10234565 277
  140.0494 36782480 999
  146.9996 2333158.8 63
  148.0072 1504154.8 40
  149.0149 1080620.2 29
  151.018 1339662.5 36
  165.0446 2485841.8 67
  166.0525 5549934.5 150
  167.0606 2341789.2 63
  174.0103 3921018 106
  175.0184 740101.4 20
  176.0141 321821.1 8
  182.9766 457355.1 12
  202.0291 767154 20
//