ACCESSION: MSBNK-Osaka_Univ-OUF00143
RECORD_TITLE: Coniferyl aldehyde; GC-EI-TOF; MS; n TMS; RT:753.542 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$CHROMATOGRAPHY: RETENTION_INDEX 1953.229
AC$CHROMATOGRAPHY: RETENTION_TIME 753.542 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014j-1690000000-81de8c315fc8ec44769d
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 15 15
  87 34 34
  88 121 121
  89 388 388
  90 77 77
  91 88 88
  92 29 29
  93 24 24
  94 49 49
  95 43 43
  96 11 11
  97 3 3
  98 6 6
  99 10 10
  100 11 11
  101 164 164
  102 137 137
  103 71 71
  104 86 86
  105 54 54
  106 11 11
  107 35 35
  108 10 10
  109 73 73
  110 9 9
  111 10 10
  112 1 1
  113 9 9
  114 22 22
  115 107 107
  116 395 395
  117 187 187
  118 54 54
  119 32 32
  120 13 13
  121 24 24
  122 5 5
  123 5 5
  124 17 17
  125 9 9
  126 1 1
  127 13 13
  128 43 43
  129 45 45
  130 60 60
  131 48 48
  132 95 95
  133 55 55
  134 16 16
  135 71 71
  136 42 42
  137 62 62
  138 8 8
  139 1 1
  140 7 7
  141 7 7
  142 37 37
  143 28 28
  144 242 242
  145 63 63
  146 53 53
  147 49 49
  148 23 23
  149 43 43
  150 16 16
  151 19 19
  153 1 1
  154 3 3
  155 3 3
  156 16 16
  157 14 14
  158 20 20
  159 36 36
  160 98 98
  161 90 90
  162 30 30
  163 40 40
  164 11 11
  165 33 33
  166 10 10
  167 1 1
  170 2 2
  171 5 5
  172 26 26
  173 64 64
  174 71 71
  175 107 107
  176 91 91
  177 27 27
  178 10 10
  179 39 39
  180 8 8
  181 2 2
  184 1 1
  185 9 9
  186 29 29
  187 120 120
  188 156 156
  189 81 81
  190 97 97
  191 74 74
  192 27 27
  193 16 16
  194 3 3
  195 2 2
  198 2 2
  199 2 2
  200 19 19
  201 12 12
  202 188 188
  203 81 81
  204 50 50
  205 32 32
  206 49 49
  207 14 14
  208 3 3
  209 3 3
  210 1 1
  212 1 1
  214 2 2
  215 4 4
  216 50 50
  217 592 592
  218 999 999
  219 285 285
  220 90 90
  221 38 38
  222 9 9
  223 2 2
  228 6 6
  229 6 6
  230 13 13
  231 20 20
  232 278 278
  233 114 114
  234 42 42
  235 10 10
  236 3 3
  237 1 1
  238 1 1
  240 5 5
  241 2 2
  242 2 2
  243 3 3
  244 1 1
  246 21 21
  247 58 58
  248 914 914
  249 294 294
  250 91 91
  251 19 19
  252 1 1
  260 1 1
  261 1 1
  262 3 3
  263 2 2
  264 64 64
  265 16 16
  266 3 3
  267 3 3
  268 2 2
  270 1 1
  277 2 2
  278 387 387
  279 482 482
  280 117 117
  281 32 32
  282 3 3
  355 1 1
  358 1 1
//