ACCESSION: MSBNK-Eawag-EQ01134607
RECORD_TITLE: 4,4`-Dichlorobenzophenone; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9500000000-9f913e52edaba1a75f08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.26
  53.0021 C3HO+ 1 53.0022 -0.98
  74.0149 C6H2+ 1 74.0151 -2.73
  75.0228 C6H3+ 1 75.0229 -1.23
  84.984 C4H2Cl+ 1 84.984 0.03
  86.9995 C4H4Cl+ 1 86.9996 -1.18
  110.9995 C6H4Cl+ 1 110.9996 -0.9
  129.0102 C6H6ClO+ 1 129.0102 0.06
  138.9943 C7H4ClO+ 1 138.9945 -1.39
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0229 36099.2 65
  53.0021 55138.5 100
  74.0149 20824.4 38
  75.0228 546645.4 999
  84.984 37040.9 67
  86.9995 42207 77
  110.9995 257748.5 471
  129.0102 132854.4 242
  138.9943 53632.9 98
//