MassBank Record: MSBNK-Eawag-EQ01136701
ACCESSION: MSBNK-Eawag-EQ01136701
RECORD_TITLE: Fenpiclonil; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-000i-0090000000-bc647bab7a40aef78356
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
236.9977 C11H7Cl2N2+ 1 236.9981 -1.39
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
236.9977 169349024 999
//