ACCESSION: MSBNK-Athens_Univ-AU593020
RECORD_TITLE: Phenanthrene; 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 5930

CH$NAME: Phenanthrene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₀
CH$EXACT_MASS: 178.0783
CH$SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
CH$IUPAC: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
CH$LINK: CAS 85-01-8
CH$LINK: CHEBI 28851
CH$LINK: KEGG C11422
CH$LINK: PUBCHEM CID:995
CH$LINK: INCHIKEY YNPNZTXNASCQKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 970

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

MS$FOCUSED_ION: BASE_PEAK 178.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 178.0777
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$SPLASH: splash10-004i-0900000000-a8e6c732bc66b42966c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0546 C9H7+ 1 115.0542 3
  126.0454 C10H6+ 1 126.0464 -8.22
  128.0607 C10H8+ 1 128.0621 -10.53
  139.0519 C11H7+ 1 139.0542 -16.67
  150.0435 C12H6+ 1 150.0464 -19.29
  152.0587 C12H8+ 1 152.0621 -22.36
  176.058 C14H8+ 1 176.0621 -23.22
  178.0735 C14H10+ 1 178.0777 -23.65
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  115.0546 384 5
  126.0454 432 6
  128.0607 4588 66
  139.0519 1508 21
  150.0435 1556 22
  152.0587 44872 647
  176.058 39332 567
  178.0735 69220 999
//