ACCESSION: MSBNK-Osaka_Univ-OUF00411
RECORD_TITLE: Paeonol; GC-EI-TOF; MS; n TMS; RT:625.978 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$CHROMATOGRAPHY: RETENTION_INDEX 1653.286
AC$CHROMATOGRAPHY: RETENTION_TIME 625.978 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kr-5950000000-da63ed27012af96249ff
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  85 36 36
  86 9 9
  87 6 6
  88 9 9
  89 999 999
  90 137 137
  91 150 150
  92 60 60
  93 34 34
  94 16 16
  95 42 42
  96 21 21
  97 7 7
  98 8 8
  99 23 23
  100 15 15
  101 9 9
  102 12 12
  103 46 46
  104 45 45
  105 58 58
  106 106 106
  107 69 69
  108 21 21
  109 31 31
  110 17 17
  111 15 15
  113 3 3
  114 3 3
  115 7 7
  116 6 6
  117 10 10
  118 12 12
  119 26 26
  120 118 118
  121 125 125
  122 36 36
  123 14 14
  124 8 8
  125 14 14
  126 12 12
  128 3 3
  130 2 2
  131 1 1
  132 18 18
  133 27 27
  134 29 29
  135 62 62
  136 21 21
  137 58 58
  138 16 16
  139 3 3
  145 3 3
  146 24 24
  147 30 30
  148 158 158
  149 73 73
  150 43 43
  151 42 42
  152 19 19
  153 7 7
  159 5 5
  160 10 10
  161 14 14
  162 31 31
  163 137 137
  164 51 51
  165 220 220
  166 53 53
  167 19 19
  176 18 18
  177 23 23
  178 15 15
  179 77 77
  180 104 104
  181 82 82
  182 9 9
  183 1 1
  189 3 3
  190 4 4
  191 111 111
  192 28 28
  193 39 39
  194 26 26
  195 97 97
  196 33 33
  197 8 8
  198 2 2
  204 7 7
  205 17 17
  206 208 208
  207 83 83
  208 24 24
  209 28 28
  210 5 5
  211 1 1
  218 2 2
  219 8 8
  220 29 29
  221 188 188
  222 195 195
  223 56 56
  224 7 7
  225 3 3
  229 3 3
  231 1 1
  234 5 5
  236 87 87
  237 25 25
  238 8 8
  241 1 1
  242 1 1
  244 2 2
  252 314 314
  253 90 90
  254 24 24
  263 3 3
  266 4 4
  267 288 288
  268 57 57
  269 12 12
  270 3 3
  303 2 2
  348 1 1
  354 4 4
  360 2 2
  365 1 1
  372 1 1
  376 2 2
  380 4 4
  390 1 1
  398 1 1
  404 1 1
  412 1 1
  426 1 1
  434 2 2
  467 1 1
  491 1 1
//