ACCESSION: MSBNK-Eawag-EQ01136756
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-261
AC$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 8.134 min

MS$FOCUSED_ION: BASE_PEAK 234.9835
MS$FOCUSED_ION: PRECURSOR_M/Z 234.9835
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$SPLASH: splash10-03dj-0900000000-a56751832c4ca9223003
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0144 C5HN2- 1 89.0145 -1.01
  115.0301 C7H3N2- 1 115.0302 -0.9
  136.0194 C10H2N- 1 136.0193 1.17
  148.9914 C7H2ClN2- 1 148.9912 1.56
  163.0301 C11H3N2- 1 163.0302 -0.53
  171.9959 C10H3ClN- 1 171.996 -0.39
  199.0067 C11H4ClN2- 1 199.0068 -0.6
  234.9836 C11H5Cl2N2- 1 234.9835 0.14
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.0144 405987.7 38
  115.0301 2073569.6 194
  136.0194 692888.8 64
  148.9914 1556557.6 145
  163.0301 10666601 999
  171.9959 889909.5 83
  199.0067 4099203.2 383
  234.9836 1099074.5 102
//