ACCESSION: MSBNK-Osaka_Univ-OUF00410
RECORD_TITLE: Paeonol; GC-EI-TOF; MS; n TMS; RT:620.077 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$NAME: Paeonol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: COc(c1)cc(O)c(c1)C(C)=O
CH$IUPAC: InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
CH$LINK: CAS 552-41-0
CH$LINK: CHEMSPIDER 10621
CH$LINK: KEGG C10712
CH$LINK: PUBCHEM CID:11092
CH$LINK: INCHIKEY UILPJVPSNHJFIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022059

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$CHROMATOGRAPHY: RETENTION_INDEX 1640.444
AC$CHROMATOGRAPHY: RETENTION_TIME 620.077 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00di-1890000000-cda9d9974016f68756ea
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  85 30 30
  86 1 1
  87 2 2
  88 5 5
  89 53 53
  90 16 16
  91 45 45
  92 18 18
  93 16 16
  94 4 4
  95 28 28
  96 2 2
  97 6 6
  99 8 8
  101 3 3
  102 1 1
  103 18 18
  104 137 137
  105 36 36
  106 19 19
  107 24 24
  108 10 10
  109 12 12
  110 13 13
  111 9 9
  112 4 4
  113 4 4
  116 3 3
  118 3 3
  119 10 10
  120 3 3
  121 39 39
  122 7 7
  123 13 13
  124 1 1
  125 2 2
  129 1 1
  130 1 1
  131 4 4
  133 7 7
  134 3 3
  135 18 18
  136 4 4
  137 31 31
  138 6 6
  139 4 4
  147 18 18
  148 5 5
  149 41 41
  150 64 64
  151 79 79
  152 8 8
  153 2 2
  161 6 6
  162 8 8
  163 15 15
  164 4 4
  165 68 68
  166 20 20
  167 9 9
  169 3 3
  176 1 1
  177 8 8
  179 38 38
  180 279 279
  181 103 103
  182 21 21
  183 9 9
  184 1 1
  189 4 4
  191 12 12
  192 7 7
  193 43 43
  194 11 11
  195 3 3
  196 4 4
  201 1 1
  205 49 49
  206 16 16
  207 19 19
  208 18 18
  209 13 13
  214 1 1
  217 3 3
  221 2 2
  222 2 2
  223 999 999
  224 191 191
  225 60 60
  226 7 7
  228 1 1
  229 1 1
  238 14 14
  239 2 2
  245 1 1
  246 2 2
  251 1 1
  275 1 1
  302 2 2
  322 1 1
  324 1 1
  330 3 3
  333 1 1
  339 1 1
  367 2 2
  392 1 1
  441 1 1
  464 1 1
//