MassBank Record: EQ338008



 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338008
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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$SPLASH: splash10-004i-9100000000-4cd7956d99b95581adaa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.77 51.023 C4H3+ 1 51.0229 0.66 53.0022 C3HO+ 1 53.0022 0.55 53.0386 C4H5+ 1 53.0386 0.44 55.0178 C3H3O+ 1 55.0178 -0.02 55.0542 C4H7+ 1 55.0542 -0.48 60.984 C2H2Cl+ 1 60.984 0.26 61.0072 C5H+ 1 61.0073 -0.6 65.0022 C4HO+ 1 65.0022 -0.17 65.0386 C5H5+ 1 65.0386 -0.1 73.0071 C6H+ 1 73.0073 -2.69 74.0151 C6H2+ 1 74.0151 -0.02 75.0229 C6H3+ 1 75.0229 -0.62 76.0307 C6H4+ 1 76.0308 -0.81 77.0385 C6H5+ 1 77.0386 -0.73 79.0178 C5H3O+ 1 79.0178 -0.39 80.0256 C5H4O+ 1 80.0257 -1.2 81.0335 C5H5O+ 1 81.0335 -0.26 84.9839 C4H2Cl+ 1 84.984 -0.05 86.9996 C4H4Cl+ 1 86.9996 0.41 89.0021 C6HO+ 1 89.0022 -0.8 93.0335 C6H5O+ 1 93.0335 0.42 94.0414 C6H6O+ 1 94.0413 0.89 95.0492 C6H7O+ 1 95.0491 0.2 105.0448 C6H5N2+ 1 105.0447 0.43 110.9996 C6H4Cl+ 1 110.9996 0.05 111.0441 C6H7O2+ 2 111.0441 0.58 114.9946 C5H4ClO+ 1 114.9945 0.79 121.0396 C6H5N2O+ 1 121.0396 -0.41 129.0102 C6H6ClO+ 1 129.0102 -0.07 139.0058 C6H4ClN2+ 2 139.0058 0.27 140.0028 C7H5ClO+ 1 140.0023 3.12 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 50.0151 4945167 73 51.023 2770351.5 41 53.0022 2051640.4 30 53.0386 2360156 35 55.0178 264398.3 3 55.0542 151986.7 2 60.984 315111.7 4 61.0072 97650.6 1 65.0022 338416.2 5 65.0386 730264.4 10 73.0071 79860.5 1 74.0151 16437449 244 75.0229 67214728 999 76.0307 1609020.2 23 77.0385 7360318 109 79.0178 170157.5 2 80.0256 139749.8 2 81.0335 261676.2 3 84.9839 7416764.5 110 86.9996 1523760.6 22 89.0021 136998.1 2 93.0335 527542.4 7 94.0414 365911 5 95.0492 10187807 151 105.0448 5516955.5 81 110.9996 4791813.5 71 111.0441 318665.8 4 114.9946 111458.5 1 121.0396 108511.8 1 129.0102 5505491 81 139.0058 11412351 169 140.0028 123021.9 1 //