ACCESSION: MSBNK-Athens_Univ-AU591702
RECORD_TITLE: Hexachlorobenzene; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
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 5917

CH$NAME: Hexachlorobenzene
CH$NAME: 1,2,3,4,5,6-hexachlorobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆Cl₆
CH$EXACT_MASS: 281.8131
CH$SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
CH$IUPAC: InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
CH$LINK: CAS 118-74-1
CH$LINK: CHEBI 5692
CH$LINK: KEGG C11042
CH$LINK: PUBCHEM CID:8370
CH$LINK: INCHIKEY CKAPSXZOOQJIBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8067

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 14.493 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 282.817
MS$FOCUSED_ION: PRECURSOR_M/Z 282.8204
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-001i-0090000000-7fc2afa47cab3b12e91e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  281.8103 C6Cl6+ 1 281.8126 -7.97
  282.8143 C6HCl6+ 1 282.8204 -21.37
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  281.8103 2136 999
  282.8143 304 142
//