MassBank Record: AU590017

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Acenapthene; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+

Mass Spectrum
Chemical Structure
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ACCESSION: AU590017
RECORD_TITLE: Acenapthene; GC-APCI-QTOF; MS2; CE: 10 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 5900

CH$NAME: Acenapthene
CH$NAME: Acenaphthene
CH$NAME: 1,2-dihydroacenaphthylene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10
CH$EXACT_MASS: 154.0783
CH$SMILES: C1CC2=C3C1=CC=CC3=CC=C2
CH$IUPAC: InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
CH$LINK: CAS 83-32-9
CH$LINK: CHEBI 22154
CH$LINK: KEGG C19312
CH$LINK: PUBCHEM CID:6734
CH$LINK: INCHIKEY CWRYPZZKDGJXCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6478

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25 um film thickness (Restek)
AC$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 12.236 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 154.0744
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0777
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$SPLASH: splash10-0udi-0900000000-2e76275aef1c5cb798bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0743 C12H10+ 1 154.0777 -22.31
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  154.0743 124416 999
//