ACCESSION: MSBNK-Athens_Univ-AU592020
RECORD_TITLE: Naphthalene; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.363 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 128.0613
MS$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$SPLASH: splash10-004i-2900000000-5bfa98222a11b7653c53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0144 C4H2+ 1 50.0151 -14.7
  51.0221 C4H3+ 1 51.0229 -15.39
  52.0296 C4H4+ 1 52.0308 -21.75
  53.0373 C4H5+ 1 53.0386 -23.32
  63.0218 C5H3+ 1 63.0229 -17.93
  74.0141 C6H2+ 1 74.0151 -13.62
  75.0221 C6H3+ 1 75.0229 -11.6
  76.0297 C6H4+ 1 76.0308 -14.16
  77.0378 C6H5+ 1 77.0386 -9.51
  78.046 C6H6+ 1 78.0464 -5.7
  89.0368 C7H5+ 1 89.0386 -20.03
  102.0464 C8H6+ 1 102.0464 -0.36
  126.0452 C10H6+ 1 126.0464 -9.92
  127.0529 C10H7+ 1 127.0542 -10.41
  128.0612 C10H8+ 1 128.0621 -6.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0144 1812 67
  51.0221 2352 88
  52.0296 1404 52
  53.0373 704 26
  63.0218 748 28
  74.0141 576 21
  75.0221 672 25
  76.0297 1204 45
  77.0378 412 15
  78.046 3652 136
  89.0368 340 12
  102.0464 3492 130
  126.0452 4692 175
  127.0529 8656 324
  128.0612 26648 999
//