ACCESSION: MSBNK-Athens_Univ-AU590220
RECORD_TITLE: Acenapthylene; 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 5902

CH$NAME: Acenapthylene
CH$NAME: acenaphthylene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₈
CH$EXACT_MASS: 152.0626
CH$SMILES: C1=CC2=C3C1=CC=CC3=CC=C2
CH$IUPAC: InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
CH$LINK: CAS 208-96-8
CH$LINK: CHEBI 33081
CH$LINK: PUBCHEM CID:9161
CH$LINK: INCHIKEY HXGDTGSAIMULJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8807

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

MS$FOCUSED_ION: BASE_PEAK 152.059
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0621
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$SPLASH: splash10-0udi-0900000000-86bb5a452d0ffac27f0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0298 C6H4+ 1 76.0308 -12.83
  78.0454 C6H6+ 1 78.0464 -12.76
  102.0465 C8H6+ 1 102.0464 1.24
  125.0369 C10H5+ 1 125.0386 -13.29
  126.046 C10H6+ 1 126.0464 -3.51
  127.0521 C10H7+ 1 127.0542 -16.84
  150.0431 C12H6+ 1 150.0464 -22.12
  151.0506 C12H7+ 1 151.0542 -23.98
  152.0588 C12H8+ 1 152.0621 -21.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.0298 564 5
  78.0454 1860 18
  102.0465 1032 10
  125.0369 1676 16
  126.046 28296 286
  127.0521 3776 38
  150.0431 22400 227
  151.0506 12820 129
  152.0588 98548 999
//