MassBank Record: EQ338003



 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338003
RECORD_TITLE: 4-Chlorobenzophenone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-000i-0900000000-8a4b9fa9b51e24275f3b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.25 75.0226 C6H3+ 1 75.0229 -4.89 77.0384 C6H5+ 1 77.0386 -1.9 83.0491 C5H7O+ 1 83.0491 -0.98 86.9995 C4H4Cl+ 1 86.9996 -0.74 93.0335 C6H5O+ 1 93.0335 0.2 95.0491 C6H7O+ 1 95.0491 -0.43 101.0596 C5H9O2+ 1 101.0597 -1.15 105.0335 C7H5O+ 1 105.0335 -0.11 110.9995 C6H4Cl+ 1 110.9996 -0.76 111.0441 C6H7O2+ 2 111.0441 0.4 129.0101 C6H6ClO+ 1 129.0102 -0.61 138.9945 C7H4ClO+ 1 138.9945 -0.35 217.0415 C13H10ClO+ 1 217.0415 0.19 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0386 556706.3 4 75.0226 291871.5 2 77.0384 1090651.8 8 83.0491 228063.3 1 86.9995 382870.7 2 93.0335 135825.6 1 95.0491 1691764.1 12 101.0596 182760.1 1 105.0335 48863152 366 110.9995 552435.9 4 111.0441 655754.4 4 129.0101 1137522.9 8 138.9945 133210072 999 217.0415 5353128 40 //