ACCESSION: MSBNK-Athens_Univ-AU592420
RECORD_TITLE: PCB 180; 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 5924

CH$NAME: PCB 180
CH$NAME: 2,2`,3,4,4`,5,5`-Heptachlorobiphenyl
CH$NAME: 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₃Cl₇
CH$EXACT_MASS: 391.8054
CH$SMILES: ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
CH$LINK: CAS 35065-29-3
CH$LINK: PUBCHEM CID:37036
CH$LINK: INCHIKEY WBHQEUPUMONIKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33985

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 24.097 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 391.8035
MS$FOCUSED_ION: PRECURSOR_M/Z 391.8049
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$SPLASH: splash10-00di-0009000000-1fe4d8d942999cf9366a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  321.8652 C12H3Cl5+ 1 321.8672 -6.06
  356.8338 C12H3Cl6+ 1 356.836 -6.17
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  321.8652 13708 999
  356.8338 1212 88
//