MassBank Record: KW106803



 4,4?-Dichlorobenzophenone; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW106803
RECORD_TITLE: 4,4?-Dichlorobenzophenone; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1068

CH$NAME: 4,4?-Dichlorobenzophenone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H8Cl2O CH$EXACT_MASS: 249.9952 CH$SMILES: O=C(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2 CH$IUPAC: InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H CH$LINK: CAS 90-98-2 CH$LINK: KEGG C06643 CH$LINK: PUBCHEM CID:7034 CH$LINK: INCHIKEY OKISUZLXOYGIFP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6767 CH$LINK: COMPTOX DTXSID3037626
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 28.332 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0026 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0025 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-000i-0900000000-0e0d35709b6e1d7227d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.9995 C6H4Cl+ 1 110.9996 -1.18 138.9945 C7H4ClO+ 1 138.9945 -0.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.9995 3552.8 3 138.9945 1098057.1 999 //

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