ACCESSION: MSBNK-Osaka_Univ-OUF00144
RECORD_TITLE: Coniferyl aldehyde; GC-EI-TOF; MS; n TMS; RT:756.392 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$NAME: Coniferyl aldehyde
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.06299
CH$SMILES: [H]C(=O)C=Cc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: CAS 458-36-6
CH$LINK: CHEBI 16547
CH$LINK: CHEMSPIDER 4444167
CH$LINK: KEGG C02666
CH$LINK: PUBCHEM CID:5280536
CH$LINK: INCHIKEY DKZBBWMURDFHNE-NSCUHMNNSA-N
CH$LINK: COMPTOX DTXSID10174685

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$CHROMATOGRAPHY: RETENTION_INDEX 1960.454
AC$CHROMATOGRAPHY: RETENTION_TIME 756.392 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014j-1690000000-566619ba760036213dd3
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  85 22 22
  86 17 17
  87 27 27
  88 138 138
  89 371 371
  90 77 77
  91 109 109
  92 24 24
  93 17 17
  94 45 45
  95 52 52
  96 7 7
  97 3 3
  98 5 5
  99 9 9
  100 8 8
  101 168 168
  102 148 148
  103 78 78
  104 86 86
  105 56 56
  106 13 13
  107 31 31
  108 10 10
  109 75 75
  110 8 8
  111 6 6
  113 6 6
  114 22 22
  115 109 109
  116 401 401
  117 186 186
  118 60 60
  119 37 37
  120 14 14
  121 22 22
  122 2 2
  123 10 10
  124 16 16
  125 10 10
  126 5 5
  127 12 12
  128 37 37
  129 39 39
  130 56 56
  131 45 45
  132 80 80
  133 52 52
  134 11 11
  135 80 80
  136 48 48
  137 66 66
  138 7 7
  140 9 9
  141 5 5
  142 32 32
  143 24 24
  144 229 229
  145 59 59
  146 43 43
  147 45 45
  148 19 19
  149 39 39
  150 16 16
  151 15 15
  152 3 3
  153 2 2
  154 1 1
  156 16 16
  157 11 11
  158 14 14
  159 30 30
  160 109 109
  161 93 93
  162 29 29
  163 38 38
  164 10 10
  165 28 28
  166 7 7
  167 2 2
  169 3 3
  170 4 4
  172 28 28
  173 57 57
  174 65 65
  175 105 105
  176 88 88
  177 26 26
  178 7 7
  179 35 35
  180 7 7
  181 2 2
  185 9 9
  186 26 26
  187 132 132
  188 154 154
  189 83 83
  190 90 90
  191 69 69
  192 25 25
  193 16 16
  194 4 4
  195 4 4
  198 5 5
  200 19 19
  201 9 9
  202 199 199
  203 84 84
  204 51 51
  205 33 33
  206 50 50
  207 13 13
  208 3 3
  209 1 1
  211 1 1
  212 1 1
  213 1 1
  214 4 4
  215 4 4
  216 47 47
  217 615 615
  218 999 999
  219 280 280
  220 92 92
  221 35 35
  222 7 7
  224 2 2
  226 2 2
  228 5 5
  229 3 3
  230 13 13
  231 18 18
  232 279 279
  233 121 121
  234 42 42
  235 8 8
  237 1 1
  238 1 1
  240 3 3
  241 4 4
  242 1 1
  243 4 4
  246 11 11
  247 56 56
  248 898 898
  249 291 291
  250 92 92
  251 10 10
  252 3 3
  259 1 1
  261 3 3
  262 3 3
  263 2 2
  264 68 68
  265 12 12
  267 3 3
  271 1 1
  277 2 2
  278 384 384
  279 470 470
  280 124 124
  281 31 31
  314 1 1
  317 1 1
  346 1 1
  382 1 1
  388 1 1
  433 1 1
  444 2 2
  492 1 1
//