MassBank Record: EQ338002



 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338002
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3380

CH$NAME: 4-Chlorobenzophenone CH$NAME: 4-Chlorobenzophenon CH$NAME: (4-chlorophenyl)-phenylmethanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H9ClO CH$EXACT_MASS: 216.03419 CH$SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H CH$LINK: CAS 134-85-0 CH$LINK: PUBCHEM 8653 CH$LINK: INCHIKEY UGVRJVHOJNYEHR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8331
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 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 12.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0415 MS$FOCUSED_ION: PRECURSOR_M/Z 217.0415 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 1.9.6
PK$SPLASH: splash10-00kr-0930000000-1c23a424635e55247ff8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -1.43 51.0229 C4H3+ 1 51.0229 -0.72 77.0382 C6H5+ 1 77.0386 -4.5 95.0491 C6H7O+ 1 95.0491 -0.85 105.0335 C7H5O+ 1 105.0335 0.18 110.9994 C6H4Cl+ 1 110.9996 -2.2 111.0441 C6H7O2+ 2 111.0441 0.04 138.9945 C7H4ClO+ 1 138.9945 -0.14 217.0415 C13H10ClO+ 1 217.0415 0.23 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 50.015 157001.2 1 51.0229 135906.4 1 77.0382 397978.1 3 95.0491 270599.8 2 105.0335 43709356 348 110.9994 597177.9 4 111.0441 453381.2 3 138.9945 125221200 999 217.0415 71742088 572 //