ACCESSION: MSBNK-Athens_Univ-AU501210
RECORD_TITLE: 1,4-Dichlorobenzene; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5012

CH$NAME: 1,4-Dichlorobenzene
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₆H₄Cl₂
CH$EXACT_MASS: 145.9690
CH$SMILES: C1=CC(=CC=C1Cl)Cl
CH$IUPAC: InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
CH$LINK: CAS 106-46-7
CH$LINK: CHEBI 28618
CH$LINK: KEGG C07092
CH$LINK: PUBCHEM CID:4685
CH$LINK: INCHIKEY OCJBOOLMMGQPQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13866817

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.610 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 145.9701
MS$FOCUSED_ION: PRECURSOR_M/Z 145.9685
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-00b9-9000000000-a6fdbcdf600a31e3ef4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0241 C4H3+ 1 51.0229 22.53
  74.0147 C6H2+ 1 74.0151 -5.37
  75.0244 C6H3+ 1 75.0229 19.1
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  51.0241 116 366
  74.0147 248 784
  75.0244 316 999
//