ACCESSION: MSBNK-Athens_Univ-AU593119
RECORD_TITLE: Pyrene; GC-APCI-QTOF; MS2; CE: 30 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 5931

CH$NAME: Pyrene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₀
CH$EXACT_MASS: 202.0783
CH$SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
CH$IUPAC: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
CH$LINK: CAS 129-00-0
CH$LINK: CHEBI 39106
CH$LINK: KEGG C14335
CH$LINK: PUBCHEM CID:31423
CH$LINK: INCHIKEY BBEAQIROQSPTKN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29153

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

MS$FOCUSED_ION: BASE_PEAK 202.0743
MS$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$SPLASH: splash10-0udi-0090000000-5039559a5ec0ca596cfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  200.0574 C16H8+ 1 200.0621 -23.11
  201.0668 C16H9+ 1 201.0699 -15.39
  202.0746 C16H10+ 1 202.0777 -15.1
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  200.0574 744 8
  201.0668 1000 12
  202.0746 82708 999
//