MassBank Record: EQ338006



 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338006
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-000i-3900000000-ae2e87d6235c4e14df88 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.0229 C4H3+ 1 51.0229 -0.13 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 0.06 60.984 C2H2Cl+ 1 60.984 -0.07 62.9632 CClO+ 1 62.9632 0.34 65.0385 C5H5+ 1 65.0386 -0.72 74.015 C6H2+ 1 74.0151 -0.83 75.0229 C6H3+ 1 75.0229 -0.35 76.0307 C6H4+ 1 76.0308 -0.94 77.0385 C6H5+ 1 77.0386 -0.47 79.0178 C5H3O+ 1 79.0178 -0.27 80.0256 C5H4O+ 1 80.0257 -0.83 81.0335 C5H5O+ 1 81.0335 0.23 83.049 C5H7O+ 1 83.0491 -1.22 84.9839 C4H2Cl+ 1 84.984 -0.28 86.9996 C4H4Cl+ 1 86.9996 0.41 93.0336 C6H5O+ 1 93.0335 0.85 94.0414 C6H6O+ 1 94.0413 0.57 95.0492 C6H7O+ 1 95.0491 0.3 98.0362 C5H6O2+ 2 98.0362 0.2 105.0336 C7H5O+ 1 105.0335 0.66 105.0448 C6H5N2+ 1 105.0447 0.34 108.0205 C6H4O2+ 2 108.0206 -0.38 110.9996 C6H4Cl+ 1 110.9996 0.05 111.0441 C6H7O2+ 2 111.0441 0.31 114.9945 C5H4ClO+ 1 114.9945 0.18 121.0397 C6H5N2O+ 1 121.0396 0.42 128.0023 C6H5ClO+ 1 128.0023 -0.26 129.0102 C6H6ClO+ 1 129.0102 0.09 138.9947 C7H4ClO+ 1 138.9945 0.94 139.0057 C6H4ClN2+ 2 139.0058 -0.16 140.0028 C7H5ClO+ 1 140.0023 3.26 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 50.0151 1155896.5 17 51.0229 986086.1 15 53.0022 965080.8 14 53.0386 4446606 68 55.0179 576750.4 8 55.0542 419341 6 60.984 108951.5 1 62.9632 107546.5 1 65.0385 365916.4 5 74.015 505881.9 7 75.0229 10827679 165 76.0307 106429.3 1 77.0385 9204171 140 79.0178 962815.4 14 80.0256 535380.2 8 81.0335 525212.1 8 83.049 241991.8 3 84.9839 546773.3 8 86.9996 7124858.5 109 93.0336 2777819 42 94.0414 1020405.2 15 95.0492 19830992 303 98.0362 152195.7 2 105.0336 12908126 197 105.0448 9818659 150 108.0205 107518.7 1 110.9996 7060469.5 108 111.0441 1278519.1 19 114.9945 736965.4 11 121.0397 437553.1 6 128.0023 251541.6 3 129.0102 27049930 413 138.9947 27536702 421 139.0057 65280448 999 140.0028 447481 6 //