ACCESSION: MSBNK-Athens_Univ-AU502003
RECORD_TITLE: 4,4`-Difluorobenzophenonen; GC-APCI-QTOF; MS2; CE: 30 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 5020

CH$NAME: 4,4`-Difluorobenzophenonen
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₃H₈F₂O
CH$EXACT_MASS: 218.0543
CH$SMILES: C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)F)F
CH$IUPAC: InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
CH$LINK: CAS 345-92-6
CH$LINK: PUBCHEM CID:9582
CH$LINK: INCHIKEY LSQARZALBDFYQZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9206

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 13.366 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 219.0604
MS$FOCUSED_ION: PRECURSOR_M/Z 219.0616
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$SPLASH: splash10-00di-0900000000-115d336190e334a6afd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0386 C9H5+ 2 113.0386 0.27
  123.0233 C10H3+ 2 123.0229 2.96
  129.0165 C6H3F2O+ 2 129.0146 14.58
  170.0575 C9H8F2O+ 1 170.0538 21.68
  187.058 C12H8FO+ 1 187.0554 14.33
  188.0461 C12H6F2+ 1 188.0432 15.59
  189.0527 C12H7F2+ 1 189.051 8.63
  198.0478 C13H7FO+ 1 198.0475 1.33
  199.0552 C13H8FO+ 1 199.0554 -0.89
  201.0519 C13H7F2+ 1 201.051 4.42
  217.0466 C13H7F2O+ 1 217.0459 3.24
  218.0515 C13H8F2O+ 1 218.0538 -10.2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  113.0386 824 20
  123.0233 40112 999
  129.0165 224 5
  170.0575 372 9
  187.058 248 6
  188.0461 760 18
  189.0527 1816 45
  198.0478 204 5
  199.0552 212 5
  201.0519 268 6
  217.0466 2612 65
  218.0515 432 10
//