ACCESSION: MSBNK-Osaka_Univ-OUF00227
RECORD_TITLE: Ferulic acid; GC-EI-TOF; MS; n TMS; RT:808.375 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$NAME: Ferulic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.05791
CH$SMILES: COc(c1)c(O)ccc(C=CC(O)=O)1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
CH$LINK: CAS 537-98-4
CH$LINK: CHEBI 17620 29749
CH$LINK: CHEMSPIDER 393368
CH$LINK: KEGG C01494
CH$LINK: PUBCHEM CID:445858
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-HWKANZROSA-N
CH$LINK: COMPTOX DTXSID70892035

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$CHROMATOGRAPHY: RETENTION_INDEX 2096.504
AC$CHROMATOGRAPHY: RETENTION_TIME 808.375 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00ku-1965000000-ebee2a916fe97f0270a1
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
  85 39 39
  86 13 13
  87 36 36
  88 197 197
  89 725 725
  90 97 97
  91 165 165
  92 36 36
  93 39 39
  94 15 15
  95 33 33
  96 4 4
  97 12 12
  98 9 9
  99 33 33
  100 8 8
  101 55 55
  102 213 213
  103 143 143
  104 55 55
  105 109 109
  106 18 18
  107 52 52
  108 7 7
  109 45 45
  110 22 22
  111 19 19
  112 2 2
  113 9 9
  114 15 15
  115 283 283
  116 118 118
  117 415 415
  118 138 138
  119 126 126
  120 33 33
  121 46 46
  122 16 16
  123 11 11
  124 16 16
  125 41 41
  126 4 4
  127 24 24
  128 41 41
  129 69 69
  130 57 57
  131 118 118
  132 43 43
  133 166 166
  134 35 35
  135 186 186
  136 38 38
  137 81 81
  138 13 13
  139 216 216
  140 29 29
  141 8 8
  142 28 28
  143 55 55
  144 27 27
  145 362 362
  146 124 124
  147 379 379
  148 114 114
  149 97 97
  150 34 34
  151 35 35
  152 5 5
  153 2 2
  154 179 179
  155 26 26
  156 3 3
  157 8 8
  158 17 17
  159 60 60
  160 264 264
  161 208 208
  162 52 52
  163 111 111
  164 36 36
  165 39 39
  166 38 38
  167 8 8
  168 1 1
  170 2 2
  171 10 10
  172 9 9
  173 78 78
  174 42 42
  175 398 398
  176 93 93
  177 73 73
  178 34 34
  179 326 326
  180 61 61
  181 25 25
  182 2 2
  185 12 12
  186 8 8
  187 32 32
  188 46 46
  189 111 111
  190 254 254
  191 381 381
  192 205 205
  193 72 72
  194 19 19
  195 9 9
  196 2 2
  199 1 1
  200 2 2
  201 14 14
  202 9 9
  203 247 247
  204 125 125
  205 126 126
  206 47 47
  207 53 53
  208 12 12
  209 132 132
  210 23 23
  211 8 8
  213 2 2
  214 1 1
  215 3 3
  216 8 8
  217 39 39
  218 246 246
  219 511 511
  220 126 126
  221 105 105
  222 55 55
  223 38 38
  224 7 7
  225 5 5
  231 14 14
  232 37 37
  233 116 116
  234 35 35
  235 33 33
  236 32 32
  237 9 9
  238 2 2
  239 1 1
  240 1 1
  247 24 24
  248 22 22
  249 860 860
  250 231 231
  251 90 90
  252 18 18
  253 13 13
  254 5 5
  261 2 2
  263 54 54
  264 60 60
  265 62 62
  266 30 30
  267 8 8
  268 3 3
  269 1 1
  275 3 3
  276 3 3
  277 7 7
  278 7 7
  279 238 238
  280 94 94
  281 44 44
  282 12 12
  291 4 4
  292 20 20
  293 687 687
  294 280 280
  295 103 103
  296 25 25
  297 5 5
  298 2 2
  299 3 3
  300 10 10
  301 10 10
  302 7 7
  303 10 10
  304 10 10
  305 5 5
  306 6 6
  307 52 52
  308 858 858
  309 361 361
  310 134 134
  311 34 34
  312 6 6
  314 2 2
  315 5 5
  316 4 4
  317 5 5
  318 2 2
  319 1 1
  320 1 1
  321 2 2
  322 35 35
  323 816 816
  324 321 321
  325 118 118
  326 32 32
  327 2 2
  328 4 4
  329 5 5
  330 7 7
  331 5 5
  332 4 4
  333 7 7
  334 5 5
  335 2 2
  336 4 4
  337 68 68
  338 999 999
  339 345 345
  340 132 132
  341 30 30
  342 3 3
//