MassBank Record: EQ338004



 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338004
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-000i-0900000000-e6e05286979a79bf0eaf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -2.23 51.0228 C4H3+ 1 51.0229 -1.7 53.0386 C4H5+ 1 53.0386 0.25 55.0178 C3H3O+ 1 55.0178 -0.93 55.0542 C4H7+ 1 55.0542 0.24 75.0226 C6H3+ 1 75.0229 -3.69 77.0385 C6H5+ 1 77.0386 -0.99 79.0178 C5H3O+ 1 79.0178 -0.77 80.0256 C5H4O+ 1 80.0257 -0.33 81.0335 C5H5O+ 1 81.0335 -0.39 83.049 C5H7O+ 1 83.0491 -1.22 86.9996 C4H4Cl+ 1 86.9996 0.18 93.0335 C6H5O+ 1 93.0335 0.52 94.0413 C6H6O+ 1 94.0413 -0.7 95.0492 C6H7O+ 1 95.0491 0.2 101.0597 C5H9O2+ 1 101.0597 0.44 105.0335 C7H5O+ 1 105.0335 0.18 105.0447 C6H5N2+ 1 105.0447 -0.14 110.9995 C6H4Cl+ 1 110.9996 -0.85 111.044 C6H7O2+ 2 111.0441 -0.05 114.9945 C5H4ClO+ 1 114.9945 -0.42 128.0022 C6H5ClO+ 1 128.0023 -0.89 129.0102 C6H6ClO+ 1 129.0102 -0.07 138.9945 C7H4ClO+ 1 138.9945 0.08 139.0055 C6H4ClN2+ 2 139.0058 -1.45 140.0027 C7H5ClO+ 1 140.0023 2.4 217.0412 C13H10ClO+ 1 217.0415 -1.38 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 50.015 502095.4 4 51.0228 399816.4 3 53.0386 1841381.5 16 55.0178 161620.5 1 55.0542 344960.6 3 75.0226 414637.8 3 77.0385 3405289.8 30 79.0178 336789.3 3 80.0256 162975.1 1 81.0335 155419.9 1 83.049 468526 4 86.9996 2016292.9 18 93.0335 886755.1 7 94.0413 335746.8 3 95.0492 7075044 63 101.0597 164101.1 1 105.0335 40922716 368 105.0447 3860188.2 34 110.9995 1069159.9 9 111.044 767854.1 6 114.9945 191818.7 1 128.0022 112606.1 1 129.0102 7702895.5 69 138.9945 110888792 999 139.0055 24687678 222 140.0027 168210.2 1 217.0412 220607.3 1 //