ACCESSION: MSBNK-Athens_Univ-AU504004
RECORD_TITLE: Biphenyl; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 11.397 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 154.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0855
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0udi-0900000000-0d08f98ab8e5c204a283
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.016 C4H2+ 1 50.0151 17.54
  51.024 C4H3+ 1 51.0229 21.13
  102.0465 C8H6+ 1 102.0464 1.23
  115.0544 C9H7+ 1 115.0542 1.27
  126.0458 C10H6+ 1 126.0464 -4.67
  127.0544 C10H7+ 1 127.0542 1.53
  128.0622 C10H8+ 1 128.0621 0.88
  129.0715 C10H9+ 1 129.0699 12.81
  139.0564 C11H7+ 1 139.0542 15.54
  140.0596 C11H8+ 1 140.0621 -17.49
  150.0477 C12H6+ 1 150.0464 8.88
  151.0578 C12H7+ 1 151.0542 23.87
  152.0651 C12H8+ 1 152.0621 20.23
  153.0716 C12H9+ 1 153.0699 11.25
  154.0778 C12H10+ 1 154.0777 0.9
  155.0878 C12H11+ 1 155.0855 14.62
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.016 200 20
  51.024 324 33
  102.0465 156 15
  115.0544 800 81
  126.0458 848 86
  127.0544 660 67
  128.0622 1444 147
  129.0715 248 25
  139.0564 948 96
  140.0596 172 17
  150.0477 148 15
  151.0578 296 30
  152.0651 9808 999
  153.0716 3040 309
  154.0778 684 69
  155.0878 104 10
//