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MassBank Record: AU502009

4,4`-Difluorobenzophenonen; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU502009
RECORD_TITLE: 4,4`-Difluorobenzophenonen; 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 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 13.362 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$SPLASH: splash10-00di-0900000000-f30374af577d05e1f6bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.024 CH4FO+ 2 51.0241 -1.07
  71.0319 CH5F2O+ 1 71.0303 23.18
  75.0232 C6H3+ 2 75.0229 3.25
  95.0292 C6H4F+ 2 95.0292 0.31
  113.0396 C6H6FO+ 2 113.0397 -1.48
  114.0442 C9H6+ 1 114.0464 -19.48
  123.0235 C7H4FO+ 2 123.0241 -4.25
  168.0389 C9H6F2O+ 2 168.0381 4.91
  169.0471 C9H7F2O+ 2 169.0459 6.54
  170.0555 C9H8F2O+ 2 170.0538 10.23
  171.062 C12H8F+ 1 171.0605 8.78
  187.0562 C12H8FO+ 1 187.0554 4.62
  188.0458 C12H6F2+ 1 188.0432 13.91
  189.0531 C12H7F2+ 1 189.051 10.76
  201.0528 C13H7F2+ 1 201.051 8.94
  217.0474 C13H7F2O+ 1 217.0459 6.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.024 288 18
  71.0319 140 9
  75.0232 224 14
  95.0292 276 17
  113.0396 2328 151
  114.0442 116 7
  123.0235 15352 999
  168.0389 132 8
  169.0471 212 13
  170.0555 320 20
  171.062 108 7
  187.0562 612 39
  188.0458 2756 179
  189.0531 1108 72
  201.0528 132 8
  217.0474 384 24
//

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