MassBank Record: OUF00114

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Anthracene; GC-EI-TOF; MS; n TMS; RT:710.694 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00114
RECORD_TITLE: Anthracene; GC-EI-TOF; MS; n TMS; RT:710.694 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Anthracene
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C14H10
CH$EXACT_MASS: 178.078249999999997044142219237983226776123046875
CH$SMILES: c(c3)cc(c1)c(c3)cc(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
CH$LINK: CAS 120-12-7
CH$LINK: CHEBI 35297 35298
CH$LINK: CHEMSPIDER 8111
CH$LINK: COMPTOX DTXSID0023878
CH$LINK: INCHIKEY MWPLVEDNUUSJAV-UHFFFAOYSA-N
CH$LINK: KEGG C14315
CH$LINK: PUBCHEM 8418

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1847.352
AC$CHROMATOGRAPHY: RETENTION_TIME 710.694 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-004i-1900000000-492bdad66be11a79b543
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 30 30
  87 61 61
  88 132 132
  89 184 184
  90 3 3
  97 3 3
  98 36 36
  99 24 24
  100 12 12
  101 9 9
  102 13 13
  103 1 1
  109 3 3
  110 11 11
  111 14 14
  112 2 2
  113 11 11
  114 1 1
  115 7 7
  117 1 1
  121 1 1
  122 9 9
  123 6 6
  124 5 5
  125 10 10
  126 29 29
  127 12 12
  128 13 13
  129 2 2
  132 1 1
  133 1 1
  134 2 2
  135 2 2
  137 5 5
  138 3 3
  139 17 17
  140 1 1
  146 1 1
  149 17 17
  150 92 92
  151 100 100
  152 138 138
  153 21 21
  154 2 2
  161 1 1
  162 3 3
  163 6 6
  164 2 2
  169 1 1
  173 2 2
  174 29 29
  175 39 39
  176 235 235
  177 126 126
  178 999 999
  179 156 156
  180 13 13
  181 1 1
//