ACCESSION: MSBNK-Osaka_Univ-OUF00416
RECORD_TITLE: 4-Coumaric acid; GC-EI-TOF; MS; n TMS; RT:750.360 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$NAME: p-Coumaric acid
CH$NAME: 4-Coumaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
CH$LINK: CAS 501-98-4
CH$LINK: CHEBI 32373 32374 36090
CH$LINK: CHEMSPIDER 553148
CH$LINK: KEGG C00811
CH$LINK: PUBCHEM CID:637542
CH$LINK: INCHIKEY NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: COMPTOX DTXSID30901076

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$CHROMATOGRAPHY: RETENTION_INDEX 1945.163
AC$CHROMATOGRAPHY: RETENTION_TIME 750.360 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014m-1981000000-e7648e85764a445a919c
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
  85 40 40
  86 7 7
  87 30 30
  88 92 92
  89 165 165
  90 87 87
  91 131 131
  92 46 46
  93 32 32
  94 7 7
  95 23 23
  96 6 6
  97 13 13
  98 5 5
  99 28 28
  100 9 9
  101 113 113
  102 166 166
  103 75 75
  104 22 22
  105 75 75
  106 11 11
  107 28 28
  108 4 4
  109 23 23
  110 6 6
  111 5 5
  112 1 1
  113 8 8
  114 14 14
  115 293 293
  116 98 98
  117 100 100
  118 93 93
  119 73 73
  120 14 14
  121 49 49
  122 9 9
  123 8 8
  124 17 17
  125 24 24
  126 4 4
  127 14 14
  128 20 20
  129 33 33
  130 20 20
  131 76 76
  132 22 22
  133 124 124
  134 23 23
  135 144 144
  136 21 21
  137 12 12
  138 2 2
  139 173 173
  140 21 21
  141 14 14
  142 39 39
  143 50 50
  144 21 21
  145 105 105
  146 60 60
  147 212 212
  148 69 69
  149 93 93
  150 30 30
  151 31 31
  152 3 3
  153 2 2
  155 2 2
  157 9 9
  158 5 5
  159 76 76
  160 21 21
  161 82 82
  162 16 16
  163 15 15
  164 11 11
  165 3 3
  166 4 4
  167 3 3
  168 1 1
  171 4 4
  172 2 2
  173 32 32
  174 13 13
  175 173 173
  176 54 54
  177 80 80
  178 17 17
  179 335 335
  180 58 58
  181 22 22
  184 1 1
  185 24 24
  186 6 6
  187 19 19
  188 6 6
  189 31 31
  190 58 58
  191 119 119
  192 100 100
  193 33 33
  194 5 5
  195 3 3
  198 1 1
  199 1 1
  201 5 5
  202 11 11
  203 174 174
  204 44 44
  205 29 29
  206 5 5
  207 10 10
  208 4 4
  209 7 7
  210 2 2
  211 1 1
  212 1 1
  215 1 1
  216 4 4
  217 32 32
  218 15 15
  219 999 999
  220 244 244
  221 78 78
  222 15 15
  223 84 84
  224 36 36
  225 14 14
  226 1 1
  231 5 5
  232 2 2
  233 115 115
  234 43 43
  235 19 19
  236 11 11
  237 2 2
  243 1 1
  244 3 3
  245 2 2
  247 16 16
  248 9 9
  249 618 618
  250 189 189
  251 78 78
  252 18 18
  253 1 1
  263 4 4
  264 2 2
  265 1 1
  266 1 1
  267 3 3
  268 1 1
  269 1 1
  270 1 1
  271 2 2
  272 1 1
  273 1 1
  274 1 1
  275 2 2
  276 1 1
  277 4 4
  278 3 3
  279 3 3
  280 2 2
  281 2 2
  291 1 1
  292 18 18
  293 751 751
  294 239 239
  295 92 92
  296 20 20
  297 2 2
  298 1 1
  299 2 2
  300 3 3
  301 2 2
  302 3 3
  303 1 1
  304 2 2
  305 2 2
  306 1 1
  307 37 37
  308 473 473
  309 146 146
  310 56 56
  311 12 12
  312 2 2
//