ACCESSION: MSBNK-RIKEN-PR010191
RECORD_TITLE: trans-Cinnamic acid; GC-EI-TOF; MS; 1 TMS; BP:77
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$NAME: trans-Cinnamic acid
CH$NAME: trans-Cinnamate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₂
CH$EXACT_MASS: 148.05243
CH$SMILES: OC(=O)C=Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
CH$LINK: CAS 140-10-3
CH$LINK: CHEBI 35697
CH$LINK: CHEMPDB TCA
CH$LINK: KEGG C00423
CH$LINK: NIKKAJI J2.024I
CH$LINK: PUBCHEM 3713
CH$LINK: INCHIKEY WBYWAXJHAXSJNI-VOTSOKGWSA-N
CH$LINK: COMPTOX DTXSID5022489

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$CHROMATOGRAPHY: RETENTION_INDEX 1554
AC$CHROMATOGRAPHY: RETENTION_TIME 417.244 sec

MS$FOCUSED_ION: BASE_PEAK 77
MS$FOCUSED_ION: DERIVATIVE_FORM C12H16O2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 220.09196
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0fb9-6920000000-727a2eb761e6e52fb47d
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  60 45 45
  61 92 92
  62 50 50
  63 119 119
  64 13 13
  65 18 18
  66 7 7
  67 7 7
  69 2 2
  70 6 6
  71 7 7
  72 29 29
  73 248 248
  74 172 172
  75 695 695
  76 271 271
  77 999 999
  78 85 85
  79 44 44
  80 3 3
  81 5 5
  83 5 5
  84 4 4
  85 31 31
  86 9 9
  87 13 13
  88 4 4
  89 19 19
  90 9 9
  91 31 31
  92 6 6
  93 6 6
  94 2 2
  95 2 2
  96 1 1
  97 1 1
  98 11 11
  99 34 34
  100 5 5
  101 42 42
  102 459 459
  103 912 912
  104 88 88
  105 20 20
  106 2 2
  107 4 4
  108 1 1
  109 2 2
  111 1 1
  113 1 1
  114 1 1
  115 27 27
  116 9 9
  117 13 13
  118 9 9
  119 6 6
  120 2 2
  121 7 7
  122 1 1
  123 1 1
  127 2 2
  128 6 6
  129 29 29
  130 29 29
  131 790 790
  132 83 83
  133 44 44
  134 7 7
  135 197 197
  136 28 28
  137 9 9
  138 1 1
  141 1 1
  142 10 10
  143 15 15
  144 5 5
  145 340 340
  146 59 59
  147 28 28
  148 36 36
  149 6 6
  150 2 2
  151 1 1
  152 1 1
  153 1 1
  154 1 1
  155 1 1
  156 1 1
  157 1 1
  158 1 1
  159 53 53
  160 12 12
  161 597 597
  162 97 97
  163 27 27
  164 3 3
  175 1 1
  176 17 17
  177 4 4
  178 1 1
  179 1 1
  180 1 1
  182 1 1
  185 1 1
  186 1 1
  187 1 1
  188 1 1
  189 2 2
  190 1 1
  191 1 1
  192 17 17
  193 4 4
  194 1 1
  201 1 1
  203 2 2
  204 3 3
  205 601 601
  206 107 107
  207 31 31
  208 4 4
  219 20 20
  220 166 166
  221 32 32
  222 8 8
  223 1 1
//