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MassBank Record: OUF00417

Phenanthrene; GC-EI-TOF; MS; n TMS; RT:706.361 sec

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

ACCESSION: OUF00417
RECORD_TITLE: Phenanthrene; GC-EI-TOF; MS; n TMS; RT:706.361 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$NAME: Phenanthrene
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C14H10
CH$EXACT_MASS: 178.07825
CH$SMILES: c(c3)cc(c1)c(c3)c(c2)c(ccc2)c1
CH$IUPAC: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
CH$LINK: CAS 85-01-8
CH$LINK: CHEBI 28851
CH$LINK: CHEMSPIDER 970
CH$LINK: KEGG C11422
CH$LINK: PUBCHEM CID:995
CH$LINK: INCHIKEY YNPNZTXNASCQKK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024254

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$CHROMATOGRAPHY: RETENTION_INDEX 1836.911
AC$CHROMATOGRAPHY: RETENTION_TIME 706.361 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-004i-1900000000-de7c29c117c1125d1330
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 31 31
  87 63 63
  88 148 148
  89 157 157
  90 3 3
  97 3 3
  98 38 38
  99 24 24
  100 11 11
  101 8 8
  102 11 11
  103 1 1
  109 4 4
  110 11 11
  111 13 13
  112 2 2
  113 10 10
  114 1 1
  115 4 4
  120 1 1
  121 2 2
  122 10 10
  123 6 6
  124 4 4
  125 9 9
  126 26 26
  127 9 9
  128 9 9
  129 1 1
  134 2 2
  135 2 2
  137 4 4
  138 3 3
  139 15 15
  140 2 2
  146 1 1
  148 1 1
  149 18 18
  150 96 96
  151 106 106
  152 159 159
  153 27 27
  154 2 2
  162 3 3
  163 5 5
  164 1 1
  173 3 3
  174 33 33
  175 41 41
  176 243 243
  177 142 142
  178 999 999
  179 154 154
  180 12 12
  181 1 1
  184 4 4
//

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