ACCESSION: MSBNK-Athens_Univ-AU592520
RECORD_TITLE: PCB 209; GC-APCI-QTOF; MS2; CE: 40 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 5925

CH$NAME: PCB 209
CH$NAME: Decachlorobiphenyl
CH$NAME: 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂Cl₁₀
CH$EXACT_MASS: 493.6885
CH$SMILES: ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
CH$IUPAC: InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
CH$LINK: CAS 2051-24-3
CH$LINK: CHEBI 34666
CH$LINK: KEGG C14368
CH$LINK: PUBCHEM CID:16318
CH$LINK: INCHIKEY ONXPZLFXDMAPRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15484

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 28.277 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 493.6826
MS$FOCUSED_ION: PRECURSOR_M/Z 493.688
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$SPLASH: splash10-00di-0000900000-d2d9efeac71262948aca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  423.7491 C12Cl8+ 1 423.7503 -2.76
  493.6843 C12Cl10+ 1 493.688 -7.43
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  423.7491 2812 999
  493.6843 564 200
//