ACCESSION: MSBNK-Athens_Univ-AU592717
RECORD_TITLE: PCB 52; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
DATE: 2019.11.21
AUTHORS: Dimitrios E. Damalas, Stefanos Kokolakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5927

CH$NAME: PCB 52
CH$NAME: 2,2`,5,5`-Tetrachlorobiphenyl
CH$NAME: 1,4-dichloro-2-(2,5-dichlorophenyl)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₆Cl₄
CH$EXACT_MASS: 289.9224
CH$SMILES: ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC(Cl)=C1
CH$IUPAC: InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
CH$LINK: CAS 35693-99-3
CH$LINK: CHEBI 34206
CH$LINK: KEGG C14199
CH$LINK: PUBCHEM CID:37248
CH$LINK: INCHIKEY HCWZEPKLWVAEOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34189

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness (Restek)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55 C at 0 min, 55 C at 3 min, 180 C at 11.33 min with 15 C/min, 280 C at 26.72 min with 6.5 C/min, 280 C at 31.72 min, 300 C at 33.72 min with 10 C/min, 300 C at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.265 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 289.921
MS$FOCUSED_ION: PRECURSOR_M/Z 289.9218
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-000i-0090000000-773eabee5b71bb504069
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  254.9528 C12H6Cl3+ 1 254.953 -0.49
  289.9206 C12H6Cl4+ 1 289.9218 -4.17
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  254.9528 976 29
  289.9206 33096 999
//