ACCESSION: MSBNK-Athens_Univ-AU502004
RECORD_TITLE: 4,4`-Difluorobenzophenonen; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 13.372 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 218.054
MS$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$SPLASH: splash10-00di-0900000000-d6186c21c98c57e504c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0249 CH4FO+ 1 51.0241 15.58
  113.0397 C6H6FO+ 2 113.0397 -0.03
  123.0236 C7H4FO+ 2 123.0241 -3.73
  124.0277 C10H4+ 1 124.0308 -24.46
  149.0401 C9H6FO+ 2 149.0397 2.44
  169.048 C9H7F2O+ 2 169.0459 11.92
  170.0572 C9H8F2O+ 1 170.0538 20.42
  187.0567 C12H8FO+ 1 187.0554 6.86
  188.0449 C12H6F2+ 1 188.0432 8.74
  189.0529 C12H7F2+ 1 189.051 9.92
  217.0474 C13H7F2O+ 1 217.0459 6.48
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0249 144 15
  113.0397 732 80
  123.0236 9064 999
  124.0277 888 97
  149.0401 132 14
  169.048 112 12
  170.0572 204 22
  187.0567 364 40
  188.0449 1192 131
  189.0529 784 86
  217.0474 204 22
//