MassBank Record: AU590418

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Benz[a]anthracene; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M]+

Mass Spectrum
Chemical Structure
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ACCESSION: AU590418
RECORD_TITLE: Benz[a]anthracene; GC-APCI-QTOF; MS2; CE: 20 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 5904

CH$NAME: Benz[a]anthracene
CH$NAME: benzo[a]anthracene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H12
CH$EXACT_MASS: 228.0939
CH$SMILES: C1=CC2=C(C=C1)C=C1C(C=CC3=C1C=CC=C3)=C2
CH$IUPAC: InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
CH$LINK: CAS 56-55-3
CH$LINK: CHEBI 51348
CH$LINK: KEGG C14317
CH$LINK: PUBCHEM CID:5954
CH$LINK: INCHIKEY DXBHBZVCASKNBY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5739

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 23.685 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 228.0908
MS$FOCUSED_ION: PRECURSOR_M/Z 228.0934
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$SPLASH: splash10-004i-0090000000-150723d024ff4d41aeab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  228.091 C18H12+ 1 228.0934 -10.23
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  228.091 37340 999
//