ACCESSION: MSBNK-Osaka_Univ-OUF00142
RECORD_TITLE: Coniferyl alcohol; GC-EI-TOF; MS; n TMS; RT:748.390 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$NAME: Coniferyl alcohol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂O₃
CH$EXACT_MASS: 180.07864
CH$SMILES: OCC=Cc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
CH$LINK: CAS 458-35-5
CH$LINK: CHEBI 17745
CH$LINK: CHEMSPIDER 1266063
CH$LINK: KEGG C00590
CH$LINK: PUBCHEM CID:1549095
CH$LINK: INCHIKEY JMFRWRFFLBVWSI-NSCUHMNNSA-N
CH$LINK: COMPTOX DTXSID50186489

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$CHROMATOGRAPHY: RETENTION_INDEX 1940.170
AC$CHROMATOGRAPHY: RETENTION_TIME 748.390 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udl-1971000000-58a2f40e1a35d994d8ce
PK$NUM_PEAK: 290
PK$PEAK: m/z int. rel.int.
  85 29 29
  86 12 12
  87 35 35
  88 45 45
  89 315 315
  90 57 57
  91 235 235
  92 30 30
  93 18 18
  94 56 56
  95 92 92
  96 11 11
  97 14 14
  98 11 11
  99 22 22
  100 4 4
  101 49 49
  102 165 165
  103 537 537
  104 78 78
  105 87 87
  106 15 15
  107 22 22
  108 8 8
  109 17 17
  110 13 13
  111 21 21
  112 9 9
  113 70 70
  114 28 28
  115 333 333
  116 114 114
  117 100 100
  118 34 34
  119 228 228
  120 27 27
  121 31 31
  122 7 7
  123 11 11
  124 12 12
  125 17 17
  126 11 11
  127 59 59
  128 137 137
  129 207 207
  130 77 77
  131 714 714
  132 165 165
  133 179 179
  134 56 56
  135 71 71
  136 43 43
  137 26 26
  138 6 6
  139 12 12
  140 18 18
  141 18 18
  142 8 8
  143 26 26
  144 24 24
  145 96 96
  146 21 21
  147 337 337
  148 60 60
  149 107 107
  150 24 24
  151 69 69
  152 14 14
  153 8 8
  154 3 3
  155 15 15
  156 4 4
  157 6 6
  158 5 5
  159 35 35
  160 34 34
  161 111 111
  162 97 97
  163 72 72
  164 18 18
  165 32 32
  166 62 62
  167 17 17
  168 6 6
  169 7 7
  170 5 5
  171 11 11
  172 7 7
  173 99 99
  174 118 118
  175 95 95
  176 29 29
  177 107 107
  178 32 32
  179 113 113
  180 30 30
  181 24 24
  183 1 1
  185 25 25
  186 13 13
  187 57 57
  188 31 31
  189 198 198
  190 71 71
  191 102 102
  192 186 186
  193 117 117
  194 42 42
  195 18 18
  196 5 5
  197 5 5
  198 3 3
  199 7 7
  200 3 3
  201 21 21
  202 20 20
  203 484 484
  204 999 999
  205 547 547
  206 250 250
  207 79 79
  208 21 21
  209 44 44
  210 13 13
  211 4 4
  212 3 3
  214 2 2
  215 3 3
  216 8 8
  217 37 37
  218 25 25
  219 247 247
  220 121 121
  221 82 82
  222 26 26
  223 54 54
  224 16 16
  225 8 8
  226 3 3
  227 1 1
  228 2 2
  229 1 1
  230 2 2
  231 3 3
  233 59 59
  234 131 131
  235 422 422
  236 127 127
  237 38 38
  238 12 12
  239 5 5
  240 3 3
  242 2 2
  243 2 2
  244 2 2
  245 5 5
  246 4 4
  247 6 6
  248 3 3
  249 18 18
  250 12 12
  251 20 20
  252 7 7
  253 20 20
  254 7 7
  255 4 4
  256 3 3
  257 1 1
  259 1 1
  260 2 2
  261 3 3
  262 2 2
  263 19 19
  264 10 10
  265 25 25
  266 13 13
  267 37 37
  268 19 19
  269 10 10
  270 4 4
  271 5 5
  272 2 2
  273 1 1
  274 1 1
  275 2 2
  276 3 3
  277 11 11
  278 11 11
  279 28 28
  280 17 17
  281 36 36
  282 14 14
  283 4 4
  284 2 2
  285 2 2
  286 2 2
  287 1 1
  288 3 3
  289 1 1
  290 2 2
  291 11 11
  292 18 18
  293 623 623
  294 524 524
  295 224 224
  296 72 72
  297 100 100
  298 38 38
  299 12 12
  300 4 4
  301 1 1
  302 2 2
  304 5 5
  305 4 4
  306 2 2
  307 4 4
  308 4 4
  309 166 166
  310 73 73
  311 29 29
  312 7 7
  313 3 3
  314 1 1
  315 2 2
  316 3 3
  317 4 4
  319 2 2
  320 1 1
  322 9 9
  323 123 123
  324 668 668
  325 233 233
  326 83 83
  327 21 21
  328 4 4
  329 2 2
  332 2 2
  333 1 1
  335 2 2
  336 2 2
  351 2 2
  363 1 1
  364 1 1
  373 1 1
  374 1 1
  375 1 1
  378 2 2
  384 1 1
  386 1 1
  392 1 1
  394 1 1
  395 2 2
  397 1 1
  399 1 1
  400 2 2
  402 2 2
  406 2 2
  416 1 1
  417 1 1
  419 1 1
  421 1 1
  426 1 1
  427 1 1
  431 2 2
  433 1 1
  435 1 1
  437 2 2
  441 1 1
  442 1 1
  443 1 1
  446 1 1
  448 1 1
  453 1 1
  454 2 2
  456 1 1
  465 1 1
  466 1 1
  469 2 2
  470 1 1
  471 2 2
  472 2 2
  478 1 1
  483 1 1
  487 1 1
  488 2 2
  489 1 1
  491 2 2
  496 1 1
  497 1 1
  500 1 1
//