ACCESSION: MSBNK-Osaka_Univ-OUF00460
RECORD_TITLE: Sinapyl aldehyde; GC-EI-TOF; MS; n TMS; RT:814.012 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$NAME: Sinapyl aldehyde
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.07356
CH$SMILES: [H]C(=O)C=Cc(c1)cc(OC)c(O)c(OC)1
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
CH$LINK: CAS 4206-58-0
CH$LINK: CHEBI 27949
CH$LINK: CHEMSPIDER 4444359
CH$LINK: KEGG C05610
CH$LINK: PUBCHEM CID:5280802
CH$LINK: INCHIKEY CDICDSOGTRCHMG-ONEGZZNKSA-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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 2111.981
AC$CHROMATOGRAPHY: RETENTION_TIME 814.012 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-006t-1930000000-5839769bf5b0495f74c1
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 5 5
  87 12 12
  88 20 20
  89 140 140
  90 41 41
  91 105 105
  92 30 30
  93 17 17
  94 9 9
  95 19 19
  96 15 15
  97 5 5
  98 3 3
  99 18 18
  100 5 5
  101 18 18
  102 35 35
  103 73 73
  104 36 36
  105 30 30
  106 16 16
  107 17 17
  108 6 6
  109 32 32
  110 14 14
  111 6 6
  112 1 1
  113 2 2
  114 6 6
  115 28 28
  116 50 50
  117 104 104
  118 152 152
  119 61 61
  120 22 22
  121 16 16
  122 7 7
  123 6 6
  124 23 23
  125 5 5
  126 3 3
  127 4 4
  128 36 36
  129 16 16
  130 38 38
  131 34 34
  132 38 38
  133 27 27
  134 24 24
  135 36 36
  136 12 12
  137 17 17
  138 3 3
  139 6 6
  140 8 8
  141 2 2
  142 9 9
  143 10 10
  144 51 51
  145 23 23
  146 625 625
  147 129 129
  148 28 28
  149 19 19
  150 11 11
  151 13 13
  152 4 4
  153 3 3
  154 1 1
  156 6 6
  157 7 7
  158 12 12
  159 17 17
  160 20 20
  161 24 24
  162 33 33
  163 23 23
  164 7 7
  165 11 11
  166 8 8
  167 5 5
  168 1 1
  170 1 1
  171 2 2
  172 16 16
  173 19 19
  174 999 999
  175 143 143
  176 38 38
  177 33 33
  178 15 15
  179 13 13
  180 4 4
  181 2 2
  185 1 1
  186 8 8
  187 16 16
  188 22 22
  189 20 20
  190 28 28
  191 26 26
  192 12 12
  193 8 8
  194 3 3
  195 4 4
  196 2 2
  198 1 1
  199 1 1
  200 4 4
  201 5 5
  202 26 26
  203 23 23
  204 50 50
  205 57 57
  206 32 32
  207 10 10
  208 2 2
  209 4 4
  210 1 1
  212 1 1
  214 1 1
  215 2 2
  216 11 11
  217 49 49
  218 49 49
  219 28 28
  220 52 52
  221 21 21
  222 9 9
  223 4 4
  224 1 1
  228 3 3
  229 1 1
  230 9 9
  231 13 13
  232 66 66
  233 110 110
  234 39 39
  235 22 22
  236 28 28
  237 7 7
  238 1 1
  239 1 1
  240 1 1
  243 1 1
  244 4 4
  245 3 3
  246 24 24
  247 98 98
  248 293 293
  249 72 72
  250 29 29
  251 10 10
  252 3 3
  253 1 1
  260 2 2
  261 1 1
  262 19 19
  263 7 7
  264 2 2
  276 5 5
  277 12 12
  278 67 67
  279 31 31
  280 11 11
  281 2 2
  294 26 26
  295 7 7
  296 1 1
  308 3 3
  309 115 115
  310 30 30
  311 10 10
  312 1 1
//