ACCESSION: MSBNK-Athens_Univ-AU592619
RECORD_TITLE: PCB 28; GC-APCI-QTOF; MS2; CE: 30 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 5926

CH$NAME: PCB 28
CH$NAME: 2,4,4`-Trichlorobiphenyl
CH$NAME: 2,4-dichloro-1-(4-chlorophenyl)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₇Cl₃
CH$EXACT_MASS: 255.9613
CH$SMILES: ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H
CH$LINK: CAS 7012-37-5
CH$LINK: PUBCHEM CID:23448
CH$LINK: INCHIKEY BZTYNSQSZHARAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21924

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 16.432 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 255.9597
MS$FOCUSED_ION: PRECURSOR_M/Z 255.9608
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$SPLASH: splash10-052r-0980000000-4a9bd6b088765480fa5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  186.019 C12H7Cl+ 1 186.0231 -22.09
  219.9798 C12H6Cl2+ 1 219.9841 -19.67
  220.9882 C12H7Cl2+ 1 220.9919 -17.04
  255.9585 C12H7Cl3+ 1 255.9608 -9.08
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  186.019 63524 999
  219.9798 2468 38
  220.9882 5968 93
  255.9585 53168 836
//