MassBank Record: MSBNK-Eawag-EQ01136754
ACCESSION: MSBNK-Eawag-EQ01136754
RECORD_TITLE: Fenpiclonil; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001j-0590000000-5c7f4367249025c57028
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
163.0302 C11H3N2- 1 163.0302 0.12
171.9961 C10H3ClN- 1 171.996 0.59
199.0068 C11H4ClN2- 1 199.0068 -0.22
207.9726 C10H4Cl2N- 1 207.9726 -0.26
234.9835 C11H5Cl2N2- 1 234.9835 0.07
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
163.0302 5883835 117
171.9961 310762.3 6
199.0068 25175672 502
207.9726 969049.1 19
234.9835 50038448 999
//
system version 2.2.8-SNAPSHOT