ACCESSION: MSBNK-Athens_Univ-AU592019
RECORD_TITLE: Naphthalene; 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 5920

CH$NAME: Naphthalene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈
CH$EXACT_MASS: 128.0626
CH$SMILES: C1=CC2=CC=CC=C2C=C1
CH$IUPAC: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
CH$LINK: CAS 91-20-3
CH$LINK: CHEBI 16482
CH$LINK: KEGG C00829
CH$LINK: PUBCHEM CID:931
CH$LINK: INCHIKEY UFWIBTONFRDIAS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 906

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

MS$FOCUSED_ION: BASE_PEAK 128.0611
MS$FOCUSED_ION: PRECURSOR_M/Z 128.0621
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$SPLASH: splash10-004i-0900000000-554fe22c3f0c7e4195d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0217 C4H3+ 1 51.0229 -24.96
  78.0454 C6H6+ 1 78.0464 -13.21
  102.0454 C8H6+ 1 102.0464 -9.34
  126.0453 C10H6+ 1 126.0464 -8.72
  127.0531 C10H7+ 1 127.0542 -8.7
  128.061 C10H8+ 1 128.0621 -7.92
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  51.0217 1036 18
  78.0454 1492 26
  102.0454 3540 63
  126.0453 3004 53
  127.0531 9784 175
  128.061 55832 999
//