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MassBank Record: MSBNK-Athens_Univ-AU590920

Chrysene; 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: MSBNK-Athens_Univ-AU590920
RECORD_TITLE: Chrysene; 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 5909

CH$NAME: Chrysene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H12
CH$EXACT_MASS: 228.0939
CH$SMILES: C1=CC2=C(C=C1)C1=C(C=C2)C2=C(C=CC=C2)C=C1
CH$IUPAC: InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
CH$LINK: CAS 218-01-9
CH$LINK: CHEBI 51687
CH$LINK: KEGG C14222
CH$LINK: PUBCHEM CID:9171
CH$LINK: INCHIKEY WDECIBYCCFPHNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8817

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 23.792 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 228.0903
MS$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$SPLASH: splash10-004i-0090000000-934f807e5863b02ca2e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.0663 C15H9+ 1 189.0699 -18.93
  202.0741 C16H10+ 1 202.0777 -17.66
  226.0752 C18H10+ 1 226.0777 -11.13
  227.082 C18H11+ 1 227.0855 -15.72
  228.0907 C18H12+ 1 228.0934 -11.79
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  189.0663 336 9
  202.0741 4852 130
  226.0752 16896 454
  227.082 12348 331
  228.0907 37168 999
//

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