ACCESSION: MSBNK-RIKEN-PR010139
RECORD_TITLE: Caffeic acid; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Caffeic acid
CH$NAME: 3,4-Dihydroxycinnamic acid
CH$NAME: Caffeate
CH$NAME: cis-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$LINK: CHEBI 17395
CH$LINK: KEGG C01481
CH$LINK: NIKKAJI J1.524E
CH$LINK: PUBCHEM CID:1549111
CH$LINK: INCHIKEY QAIPRVGONGVQAS-RQOWECAXSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1975.8
AC$CHROMATOGRAPHY: RETENTION_TIME 472.036 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C18H32O4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 396.16084
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9341000000-6dc8d392552b88bd4d8c
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  60 4 4
  61 12 12
  62 3 3
  63 9 9
  64 1 1
  65 1 1
  66 1 1
  67 1 1
  69 1 1
  70 4 4
  71 4 4
  72 14 14
  73 999 999
  74 87 87
  75 104 104
  76 11 11
  77 29 29
  78 3 3
  79 12 12
  81 1 1
  83 8 8
  84 2 2
  85 3 3
  87 3 3
  88 10 10
  89 26 26
  90 2 2
  91 6 6
  92 1 1
  93 2 2
  95 1 1
  99 1 1
  101 2 2
  102 7 7
  103 11 11
  104 2 2
  105 9 9
  106 1 1
  107 3 3
  109 3 3
  113 1 1
  115 24 24
  116 8 8
  117 28 28
  118 3 3
  119 8 8
  121 2 2
  127 2 2
  128 5 5
  129 8 8
  130 1 1
  131 17 17
  132 2 2
  133 22 22
  134 2 2
  135 20 20
  136 3 3
  137 6 6
  139 1 1
  141 2 2
  142 1 1
  143 4 4
  144 1 1
  145 6 6
  146 1 1
  147 30 30
  148 6 6
  149 7 7
  150 1 1
  151 1 1
  159 2 2
  160 11 11
  161 12 12
  162 2 2
  163 16 16
  164 3 3
  165 2 2
  173 3 3
  174 1 1
  175 16 16
  176 3 3
  177 4 4
  178 1 1
  179 9 9
  180 1 1
  181 1 1
  185 1 1
  187 1 1
  188 1 1
  189 7 7
  190 9 9
  191 90 90
  192 26 26
  193 8 8
  194 1 1
  195 1 1
  201 1 1
  203 9 9
  204 3 3
  205 6 6
  206 1 1
  207 2 2
  209 1 1
  216 1 1
  217 3 3
  218 4 4
  219 491 491
  220 87 87
  221 27 27
  222 3 3
  223 4 4
  224 1 1
  231 2 2
  233 12 12
  234 3 3
  235 1 1
  247 2 2
  249 37 37
  250 9 9
  251 3 3
  263 1 1
  265 2 2
  267 6 6
  268 1 1
  277 1 1
  278 1 1
  279 1 1
  280 3 3
  291 3 3
  292 3 3
  293 15 15
  294 3 3
  295 1 1
  305 1 1
  306 1 1
  307 19 19
  308 6 6
  309 2 2
  323 1 1
  380 2 2
  381 30 30
  382 14 14
  383 6 6
  384 1 1
  395 10 10
  396 102 102
  397 39 39
  398 18 18
  399 4 4
//