MassBank Record: EQ338007



 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338007
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-004i-9600000000-a71f3be77a693e9cf599 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 51.0229 C4H3+ 1 51.0229 0.26 53.0022 C3HO+ 1 53.0022 0.55 53.0386 C4H5+ 1 53.0386 0.63 55.0179 C3H3O+ 1 55.0178 0.16 55.0542 C4H7+ 1 55.0542 0.24 60.9839 C2H2Cl+ 1 60.984 -0.56 65.0022 C4HO+ 1 65.0022 -0.02 65.0386 C5H5+ 1 65.0386 0.05 74.0151 C6H2+ 1 74.0151 -0.16 75.0229 C6H3+ 1 75.0229 -0.49 76.0307 C6H4+ 1 76.0308 -0.55 77.0385 C6H5+ 1 77.0386 -0.73 79.0178 C5H3O+ 1 79.0178 0.11 80.0257 C5H4O+ 1 80.0257 0.05 81.0335 C5H5O+ 1 81.0335 -0.14 84.984 C4H2Cl+ 1 84.984 0.07 86.9996 C4H4Cl+ 1 86.9996 0.41 93.0336 C6H5O+ 1 93.0335 0.63 94.0413 C6H6O+ 1 94.0413 0.36 95.0492 C6H7O+ 1 95.0491 0.3 98.0362 C5H6O2+ 1 98.0362 -0.72 105.0336 C7H5O+ 1 105.0335 0.66 105.0448 C6H5N2+ 1 105.0447 0.43 108.0206 C6H4O2+ 2 108.0206 0.27 109.0648 C7H9O+ 1 109.0648 0.45 110.9996 C6H4Cl+ 1 110.9996 0.23 111.0441 C6H7O2+ 2 111.0441 0.13 114.9946 C5H4ClO+ 1 114.9945 0.44 121.0395 C6H5N2O+ 1 121.0396 -1.23 128.0023 C6H5ClO+ 1 128.0023 -0.19 129.0102 C6H6ClO+ 1 129.0102 0.09 138.9948 C7H4ClO+ 1 138.9945 1.73 139.0058 C6H4ClN2+ 2 139.0058 0.13 140.0029 C7H5ClO+ 1 140.0023 3.83 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 50.0151 2417970.8 58 51.0229 1321200.2 31 53.0022 2341016.8 56 53.0386 3467401.2 83 55.0179 520285.2 12 55.0542 267909.1 6 60.9839 125479.8 3 65.0022 118114.8 2 65.0386 699594.3 16 74.0151 3818190.8 91 75.0229 41633664 999 76.0307 552454.4 13 77.0385 9242240 221 79.0178 518016.7 12 80.0257 334047.1 8 81.0335 341029.4 8 84.984 3082479 73 86.9996 3711474.8 89 93.0336 1401464.4 33 94.0413 668454.2 16 95.0492 15635188 375 98.0362 90860.3 2 105.0336 1705681.6 40 105.0448 8008063.5 192 108.0206 92157.9 2 109.0648 79973 1 110.9996 8687441 208 111.0441 754638.7 18 114.9946 384396 9 121.0395 223035.2 5 128.0023 146273.1 3 129.0102 15339252 368 138.9948 2413741.5 57 139.0058 33061322 793 140.0029 221141.8 5 //