ACCESSION: MSBNK-Athens_Univ-AU591620
RECORD_TITLE: Fluorene; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
DATE: 2019.11.21
AUTHORS: Dimitrios E. Damalas, Stefanos Kokolakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5916

CH$NAME: Fluorene
CH$NAME: 9H-fluorene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀
CH$EXACT_MASS: 166.0783
CH$SMILES: C1C2=C(C=CC=C2)C2=C1C=CC=C2
CH$IUPAC: InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
CH$LINK: CAS 86-73-7
CH$LINK: CHEBI 28266
CH$LINK: KEGG C07715
CH$LINK: PUBCHEM CID:6853
CH$LINK: INCHIKEY NIHNNTQXNPWCJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6592

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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness (Restek)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55 C at 0 min, 55 C at 3 min, 180 C at 11.33 min with 15 C/min, 280 C at 26.72 min with 6.5 C/min, 280 C at 31.72 min, 300 C at 33.72 min with 10 C/min, 300 C at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.229 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 166.074
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0777
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-014i-0900000000-f5c0d7c7fe2cfde19def
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0543 C9H7+ 1 115.0542 0.49
  126.0456 C10H6+ 1 126.0464 -6.3
  128.0616 C10H8+ 1 128.0621 -3.16
  139.0522 C11H7+ 1 139.0542 -14.62
  141.0674 C11H9+ 1 141.0699 -17.47
  152.0591 C12H8+ 1 152.0621 -19.68
  164.058 C13H8+ 1 164.0621 -24.44
  165.0661 C13H9+ 1 165.0699 -23.06
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  115.0543 6460 47
  126.0456 880 6
  128.0616 4176 30
  139.0522 7988 58
  141.0674 2132 15
  152.0591 25212 184
  164.058 11644 85
  165.0661 136680 999
//