ACCESSION: MSBNK-Eawag-EQ01136708
RECORD_TITLE: Fenpiclonil; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-01pc-3900000000-99f29f21182b69c03e69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0152 C5H2+ 1 62.0151 0.91
  63.0228 C5H3+ 1 63.0229 -1.37
  64.0183 C4H2N+ 1 64.0182 2.42
  65.026 C4H3N+ 1 65.026 -0.48
  65.0387 C5H5+ 1 65.0386 2.06
  72.9839 C3H2Cl+ 1 72.984 -0.45
  74.0152 C6H2+ 1 74.0151 1.17
  75.023 C6H3+ 1 75.0229 0.91
  86.015 C7H2+ 1 86.0151 -1.38
  87.0102 C6HN+ 1 87.0104 -1.82
  88.0183 C6H2N+ 1 88.0182 1.09
  88.0307 C7H4+ 1 88.0308 -0.5
  89.0386 C7H5+ 1 89.0386 0.14
  90.0338 C6H4N+ 1 90.0338 -0.14
  90.0463 C7H6+ 1 90.0464 -1.36
  96.9839 C5H2Cl+ 1 96.984 -0.51
  98.9995 C5H4Cl+ 1 98.9996 -1.28
  111.0099 C8HN+ 1 111.0104 -4.37
  112.0185 C8H2N+ 1 112.0182 2.72
  112.0307 C9H4+ 1 112.0308 -0.65
  113.0266 C8H3N+ 1 113.026 4.95
  113.0385 C9H5+ 1 113.0386 -0.34
  114.0339 C8H4N+ 1 114.0338 0.39
  114.0461 C9H6+ 1 114.0464 -3.05
  115.042 C8H5N+ 1 115.0417 2.67
  115.0543 C9H7+ 1 115.0542 0.46
  122.9996 C7H4Cl+ 1 122.9996 -0.01
  137.0027 C7H4ClN+ 1 137.0027 -0.15
  138.0338 C10H4N+ 1 138.0338 -0.52
  139.0055 C6H4ClN2+ 1 139.0058 -2.08
  139.0416 C10H5N+ 1 139.0417 -0.28
  140.0494 C10H6N+ 1 140.0495 -0.71
  146.9999 C9H4Cl+ 1 146.9996 2.07
  148.0077 C9H5Cl+ 1 148.0074 1.76
  149.015 C9H6Cl+ 1 149.0153 -1.94
  165.0446 C11H5N2+ 1 165.0447 -0.79
  166.0521 C11H6N2+ 1 166.0525 -2.7
  174.0104 C10H5ClN+ 1 174.0105 -0.36
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  62.0152 743802.9 38
  63.0228 2962479.5 152
  64.0183 1170342.1 60
  65.026 408075.8 21
  65.0387 930266.2 48
  72.9839 1104397.6 57
  74.0152 613300.3 31
  75.023 1138378.4 58
  86.015 2246362.5 115
  87.0102 268718.3 13
  88.0183 1002396.9 51
  88.0307 5692318.5 293
  89.0386 3600164.2 185
  90.0338 479508.8 24
  90.0463 416509.1 21
  96.9839 669618.4 34
  98.9995 474114.7 24
  111.0099 237158.6 12
  112.0185 959383.8 49
  112.0307 1918303.5 99
  113.0266 1105801 57
  113.0385 13164328 679
  114.0339 3407567.2 175
  114.0461 691871.9 35
  115.042 800774.8 41
  115.0543 1388985.5 71
  122.9996 641624.7 33
  137.0027 535186.8 27
  138.0338 5487363.5 283
  139.0055 371071.4 19
  139.0416 5276938.5 272
  140.0494 19353476 999
  146.9999 1325182 68
  148.0077 715400.8 36
  149.015 644721.7 33
  165.0446 1418785.8 73
  166.0521 1219470.8 62
  174.0104 1081748.4 55
//