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MassBank Record: MSBNK-Eawag-EQ01134606

4,4`-Dichlorobenzophenone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ01134606
RECORD_TITLE: 4,4`-Dichlorobenzophenone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11346

CH$NAME: 4,4`-Dichlorobenzophenone
CH$NAME: bis(4-chlorophenyl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H8Cl2O
CH$EXACT_MASS: 249.9952
CH$SMILES: C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl
CH$IUPAC: InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
CH$LINK: CAS 90-98-2
CH$LINK: KEGG C06643
CH$LINK: PUBCHEM CID:7034
CH$LINK: INCHIKEY OKISUZLXOYGIFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6767

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-277
AC$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 12.103 min

MS$FOCUSED_ION: BASE_PEAK 299.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0025
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 3.11.0.1

PK$SPLASH: splash10-002r-1900000000-92b712db405bcf8f3f5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.09
  75.0229 C6H3+ 1 75.0229 -0.32
  93.0339 C6H5O+ 1 93.0335 3.9
  110.9995 C6H4Cl+ 1 110.9996 -0.9
  129.01 C6H6ClO+ 1 129.0102 -1.13
  138.9941 C7H4ClO+ 1 138.9945 -2.7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  51.0229 23095.4 63
  75.0229 75715.9 209
  93.0339 10107.9 28
  110.9995 147592.1 408
  129.01 143809.3 398
  138.9941 360587.2 999
//

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