ACCESSION: MSBNK-Osaka_Univ-OUF00132
RECORD_TITLE: Caffeic acid; GC-EI-TOF; MS; n TMS; RT:821.893 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$NAME: Caffeic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
CH$LINK: CAS 331-39-5
CH$LINK: CHEBI 16433 36281
CH$LINK: CHEMSPIDER 600426
CH$LINK: KEGG C01197
CH$LINK: PUBCHEM CID:689043
CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2133.842
AC$CHROMATOGRAPHY: RETENTION_TIME 821.893 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0593000000-16610dfa8ac4ac67a4c2
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  85 6 6
  86 1 1
  87 5 5
  88 22 22
  89 44 44
  90 5 5
  91 11 11
  92 3 3
  93 4 4
  94 1 1
  95 3 3
  97 1 1
  99 4 4
  100 1 1
  101 5 5
  102 14 14
  103 21 21
  104 5 5
  105 15 15
  106 2 2
  107 6 6
  108 1 1
  109 6 6
  110 1 1
  111 1 1
  113 3 3
  114 2 2
  115 49 49
  116 15 15
  117 57 57
  118 7 7
  119 16 16
  120 3 3
  121 6 6
  123 1 1
  127 5 5
  128 10 10
  129 18 18
  130 3 3
  131 36 36
  132 6 6
  133 48 48
  134 7 7
  135 39 39
  136 6 6
  137 14 14
  138 2 2
  139 3 3
  141 5 5
  142 3 3
  143 10 10
  144 3 3
  145 14 14
  146 3 3
  147 62 62
  148 14 14
  149 14 14
  150 3 3
  151 3 3
  153 1 1
  155 1 1
  157 2 2
  159 7 7
  160 20 20
  161 23 23
  162 6 6
  163 29 29
  164 7 7
  165 4 4
  166 2 2
  167 1 1
  169 1 1
  171 2 2
  172 2 2
  173 7 7
  174 3 3
  175 30 30
  176 7 7
  177 9 9
  178 2 2
  179 15 15
  180 3 3
  181 2 2
  182 1 1
  183 1 1
  185 3 3
  186 2 2
  187 4 4
  188 3 3
  189 16 16
  190 18 18
  191 175 175
  192 55 55
  193 18 18
  194 3 3
  195 5 5
  196 1 1
  201 2 2
  202 1 1
  203 18 18
  204 7 7
  205 13 13
  206 4 4
  207 5 5
  208 2 2
  209 4 4
  210 1 1
  215 1 1
  216 4 4
  217 8 8
  218 8 8
  219 999 999
  220 176 176
  221 58 58
  222 8 8
  223 9 9
  224 3 3
  225 1 1
  231 4 4
  232 2 2
  233 26 26
  234 8 8
  235 4 4
  236 1 1
  237 1 1
  247 5 5
  248 3 3
  249 72 72
  250 19 19
  251 9 9
  252 1 1
  259 1 1
  261 2 2
  263 5 5
  264 2 2
  265 5 5
  266 2 2
  267 12 12
  268 3 3
  269 1 1
  275 1 1
  277 4 4
  278 5 5
  279 4 4
  280 8 8
  281 3 3
  282 1 1
  289 1 1
  290 1 1
  291 7 7
  292 9 9
  293 35 35
  294 11 11
  295 5 5
  296 1 1
  305 2 2
  306 2 2
  307 38 38
  308 15 15
  309 7 7
  310 2 2
  321 1 1
  323 1 1
  324 1 1
  337 2 2
  338 1 1
  339 1 1
  380 5 5
  381 64 64
  382 32 32
  383 15 15
  384 5 5
  385 1 1
  388 1 1
  389 1 1
  390 1 1
  391 1 1
  392 1 1
  394 1 1
  395 18 18
  396 201 201
  397 86 86
  398 40 40
  399 11 11
  400 3 3
//