ACCESSION: MSBNK-Osaka_Univ-OUF00354
RECORD_TITLE: Homovanillic acid; GC-EI-TOF; MS; n TMS; RT:677.867 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$NAME: Methoxy-4-Hydroxyphenylacetate
CH$NAME: Homovanillic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.05791
CH$SMILES: COc(c1)c(O)ccc(CC(O)=O)1
CH$IUPAC: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
CH$LINK: CAS 306-08-1
CH$LINK: CHEMSPIDER 1675
CH$LINK: KEGG C05582 C06045
CH$LINK: PUBCHEM CID:1738
CH$LINK: INCHIKEY QRMZSPFSDQBLIX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5059791

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$CHROMATOGRAPHY: RETENTION_INDEX 1769.780
AC$CHROMATOGRAPHY: RETENTION_TIME 677.867 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-056r-1962000000-4f8e427392aa8e136095
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  85 23 23
  86 6 6
  87 14 14
  88 16 16
  89 164 164
  90 54 54
  91 114 114
  92 31 31
  93 27 27
  94 8 8
  95 28 28
  96 8 8
  97 17 17
  98 4 4
  99 27 27
  100 4 4
  101 11 11
  102 14 14
  103 65 65
  104 126 126
  105 111 111
  106 27 27
  107 39 39
  108 7 7
  109 12 12
  110 3 3
  111 9 9
  112 2 2
  113 2 2
  115 26 26
  116 9 9
  117 57 57
  118 24 24
  119 53 53
  120 22 22
  121 40 40
  122 9 9
  123 14 14
  124 2 2
  125 3 3
  126 2 2
  127 1 1
  128 1 1
  129 4 4
  130 1 1
  131 24 24
  132 7 7
  133 76 76
  134 20 20
  135 162 162
  136 31 31
  137 22 22
  138 4 4
  139 2 2
  140 4 4
  141 41 41
  142 4 4
  143 4 4
  144 2 2
  145 13 13
  146 9 9
  147 87 87
  148 142 142
  149 352 352
  150 72 72
  151 39 39
  152 9 9
  153 8 8
  154 2 2
  155 1 1
  157 1 1
  158 1 1
  159 7 7
  160 7 7
  161 62 62
  162 133 133
  163 212 212
  164 82 82
  165 40 40
  166 12 12
  167 6 6
  168 2 2
  169 1 1
  170 1 1
  171 1 1
  172 1 1
  173 1 1
  174 2 2
  175 11 11
  176 22 22
  177 79 79
  178 158 158
  179 999 999
  180 176 176
  181 55 55
  182 8 8
  183 2 2
  189 3 3
  190 2 2
  191 15 15
  192 37 37
  193 93 93
  194 31 31
  195 13 13
  196 3 3
  197 1 1
  203 1 1
  204 1 1
  205 6 6
  206 229 229
  207 109 109
  208 33 33
  209 946 946
  210 170 170
  211 52 52
  212 7 7
  213 1 1
  215 1 1
  217 1 1
  219 7 7
  220 5 5
  221 24 24
  222 8 8
  223 13 13
  224 7 7
  225 7 7
  226 2 2
  227 1 1
  233 2 2
  234 1 1
  235 5 5
  236 16 16
  237 106 106
  238 43 43
  239 17 17
  240 5 5
  241 2 2
  242 1 1
  243 1 1
  244 1 1
  245 1 1
  246 1 1
  247 1 1
  248 1 1
  249 2 2
  250 3 3
  251 10 10
  252 82 82
  253 33 33
  254 21 21
  255 11 11
  256 4 4
  265 2 2
  266 4 4
  267 363 363
  268 119 119
  269 47 47
  270 11 11
  271 3 3
  272 1 1
  273 1 1
  274 1 1
  275 1 1
  276 2 2
  277 2 2
  278 2 2
  279 2 2
  280 3 3
  281 4 4
  282 28 28
  283 15 15
  284 13 13
  285 5 5
  286 2 2
  295 3 3
  296 158 158
  297 101 101
  298 34 34
  299 10 10
  300 2 2
  301 1 1
  302 2 2
  303 3 3
  304 3 3
  305 2 2
  306 3 3
  307 3 3
  308 2 2
  309 1 1
  310 6 6
  311 305 305
  312 120 120
  313 45 45
  314 11 11
  315 3 3
  316 1 1
  317 2 2
  318 2 2
  319 1 1
  320 2 2
  321 2 2
  322 1 1
  323 1 1
  325 9 9
  326 488 488
  327 150 150
  328 59 59
  329 12 12
  330 3 3
//