MassBank Record: AU591520

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Fluoranthene; 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: AU591520
RECORD_TITLE: Fluoranthene; 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 5915

CH$NAME: Fluoranthene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H10
CH$EXACT_MASS: 202.0783
CH$SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
CH$IUPAC: InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
CH$LINK: CAS 206-44-0
CH$LINK: CHEBI 33083
CH$LINK: KEGG C19425
CH$LINK: PUBCHEM CID:9154
CH$LINK: INCHIKEY GVEPBJHOBDJJJI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8800

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$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25 um film thickness (Restek)
AC$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 18.916 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 202.0747
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0777
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$SPLASH: splash10-0udi-0090000000-1505c0f2f164d06ec9ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.044 C12H6+ 1 150.0464 -16.31
  152.0587 C12H8+ 1 152.0621 -22.22
  176.0581 C14H8+ 1 176.0621 -22.61
  200.0581 C16H8+ 1 200.0621 -19.84
  201.0656 C16H9+ 1 201.0699 -21.34
  202.0745 C16H10+ 1 202.0777 -15.77
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  150.044 476 5
  152.0587 3236 37
  176.0581 3276 37
  200.0581 9356 107
  201.0656 10656 122
  202.0745 87048 999
//