ACCESSION: MSBNK-Athens_Univ-AU590520
RECORD_TITLE: Benzo(a)pyrene; 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 5905

CH$NAME: Benzo(a)pyrene
CH$NAME: benzo[a]pyrene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₂
CH$EXACT_MASS: 252.0939
CH$SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45
CH$IUPAC: InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
CH$LINK: CAS 50-32-8
CH$LINK: CHEBI 29865
CH$LINK: KEGG C07535
CH$LINK: PUBCHEM CID:2336
CH$LINK: INCHIKEY FMMWHPNWAFZXNH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2246

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

MS$FOCUSED_ION: BASE_PEAK 252.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 252.0934
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$SPLASH: splash10-0udi-0090000000-ea457b8ea9d658a82f07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  226.0722 C18H10+ 1 226.0777 -24.17
  250.0744 C20H10+ 1 250.0777 -13.03
  251.0826 C20H11+ 1 251.0855 -11.82
  252.0919 C20H12+ 1 252.0934 -5.77
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  226.0722 300 20
  250.0744 352 23
  251.0826 568 38
  252.0919 14788 999
//