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MassBank Record: MSBNK-Athens_Univ-AU590603

Benzo(b)fluoranthene; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU590603
RECORD_TITLE: Benzo(b)fluoranthene; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
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 5906

CH$NAME: Benzo(b)fluoranthene
CH$NAME: Benzo[b]fluoranthene
CH$NAME: pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H12
CH$EXACT_MASS: 252.0939
CH$SMILES: C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13
CH$IUPAC: InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
CH$LINK: CAS 205-99-2
CH$LINK: CHEBI 34565
CH$LINK: KEGG C14320
CH$LINK: PUBCHEM CID:9153
CH$LINK: INCHIKEY FTOVXSOBNPWTSH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8799

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 27.318 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 253.0976
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1012
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-0udi-0090000000-9c4c2b713816d15b3a58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.51
  69.0686 C5H9+ 1 69.0699 -18.48
  252.0917 C20H12+ 1 252.0934 -6.63
  253.0965 C20H13+ 1 253.1012 -18.39
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0697 312 17
  69.0686 308 17
  252.0917 17740 999
  253.0965 8184 460
//

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