ACCESSION: MSBNK-Athens_Univ-AU502010
RECORD_TITLE: 4,4`-Difluorobenzophenonen; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 13.353 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 218.0534
MS$FOCUSED_ION: PRECURSOR_M/Z 218.0538
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$SPLASH: splash10-01w0-1900000000-266edcfa4ef487dd25ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 2 51.0229 9.21
  53.0022 C3HO+ 1 53.0022 -0.49
  71.0293 C4H4F+ 2 71.0292 2.55
  74.0145 C6H2+ 2 74.0151 -7.97
  75.0234 C6H3+ 2 75.0229 6.73
  95.0291 C6H4F+ 2 95.0292 -0.21
  113.0393 C6H6FO+ 2 113.0397 -3.91
  114.0438 C9H6+ 1 114.0464 -22.94
  123.0236 C7H4FO+ 2 123.0241 -3.54
  150.0485 C9H7FO+ 2 150.0475 6.13
  169.045 C12H6F+ 2 169.0448 1.38
  170.0574 C9H8F2O+ 1 170.0538 21.46
  181.0491 C10H7F2O+ 2 181.0459 17.25
  187.0565 C12H8FO+ 1 187.0554 5.98
  188.0448 C12H6F2+ 1 188.0432 8.64
  189.0491 C12H7F2+ 1 189.051 -10.26
  201.0559 C13H7F2+ 1 201.051 24.01
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0234 332 90
  53.0022 168 45
  71.0293 144 39
  74.0145 128 34
  75.0234 776 210
  95.0291 428 116
  113.0393 2704 734
  114.0438 204 55
  123.0236 3676 999
  150.0485 100 27
  169.045 192 52
  170.0574 272 73
  181.0491 124 33
  187.0565 572 155
  188.0448 2980 809
  189.0491 444 120
  201.0559 216 58
//