ACCESSION: MSBNK-Athens_Univ-AU504009
RECORD_TITLE: Biphenyl; GC-APCI-QTOF; MS2; CE: 40 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 5040

CH$NAME: Biphenyl
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₁₀
CH$EXACT_MASS: 154.0783
CH$SMILES: C1=CC=C(C=C1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
CH$LINK: CAS 92-52-4
CH$LINK: CHEBI 17097
CH$LINK: KEGG C06588
CH$LINK: PUBCHEM CID:7095
CH$LINK: INCHIKEY ZUOUZKKEUPVFJK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6828

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$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$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 11.384 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 154.0799
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0777
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$SPLASH: splash10-0udi-0900000000-d640cb08fe5a26eca4a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.41
  126.047 C10H6+ 1 126.0464 4.81
  127.0542 C10H7+ 1 127.0542 0.08
  128.0621 C10H8+ 1 128.0621 0.16
  129.0674 C10H9+ 1 129.0699 -19.1
  139.0556 C11H7+ 1 139.0542 9.6
  140.0617 C11H8+ 1 140.0621 -2.62
  152.0642 C12H8+ 1 152.0621 14.41
  153.0716 C12H9+ 1 153.0699 11.05
  154.078 C12H10+ 1 154.0777 1.8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  115.0535 2528 122
  126.047 1144 55
  127.0542 860 41
  128.0621 2352 114
  129.0674 216 10
  139.0556 1868 90
  140.0617 164 7
  152.0642 20576 999
  153.0716 5908 286
  154.078 652 31
//