MassBank Record: AU592120

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PCB 101; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU592120
RECORD_TITLE: PCB 101; 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 5921

CH$NAME: PCB 101
CH$NAME: 2,2`,4,5,5`-Pentachlorobiphenyl
CH$NAME: 1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H5Cl5
CH$EXACT_MASS: 323.8834
CH$SMILES: ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H
CH$LINK: CAS 37680-73-2
CH$LINK: PUBCHEM CID:37807
CH$LINK: INCHIKEY LAHWLEDBADHJGA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34668

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$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25 um film thickness (Restek)
AC$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 19.456 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 323.8831
MS$FOCUSED_ION: PRECURSOR_M/Z 323.8828
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$SPLASH: splash10-0udi-0090000000-1855d2b963ec9cc1289c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  253.9438 C12H5Cl3+ 1 253.9451 -5.33
  288.9143 C12H5Cl4+ 1 288.914 1.22
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  253.9438 27820 999
  288.9143 940 33
//