ACCESSION: MSBNK-Osaka_Univ-OUF00075
RECORD_TITLE: 5-Hydroxyindoleacetic acid; GC-EI-TOF; MS; n TMS; RT:850.204 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$NAME: 5-Hydroxyindoleacetate
CH$NAME: 5-Hydroxyindoleacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₉NO₃
CH$EXACT_MASS: 191.05824
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
CH$LINK: CAS 54-16-0
CH$LINK: CHEMSPIDER 1760
CH$LINK: KEGG C05635
CH$LINK: PUBCHEM CID:1826
CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50861582

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$CHROMATOGRAPHY: RETENTION_INDEX 2212.931
AC$CHROMATOGRAPHY: RETENTION_TIME 850.204 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0006-0390100000-f473f1a32542afd5d101
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
  85 5 5
  86 2 2
  87 4 4
  88 4 4
  89 14 14
  90 3 3
  91 7 7
  92 2 2
  93 8 8
  94 4 4
  95 4 4
  96 2 2
  99 4 4
  100 6 6
  101 19 19
  102 6 6
  103 12 12
  104 4 4
  105 11 11
  106 1 1
  107 5 5
  109 3 3
  110 1 1
  113 3 3
  114 2 2
  115 34 34
  116 13 13
  117 22 22
  118 7 7
  119 11 11
  120 3 3
  121 11 11
  123 2 2
  127 5 5
  128 29 29
  129 4 4
  130 14 14
  131 17 17
  132 5 5
  133 20 20
  134 4 4
  135 8 8
  140 3 3
  141 7 7
  142 27 27
  143 14 14
  144 12 12
  145 11 11
  146 22 22
  147 81 81
  148 18 18
  149 11 11
  150 3 3
  151 2 2
  153 3 3
  154 7 7
  155 4 4
  156 12 12
  157 6 6
  158 4 4
  159 11 11
  160 7 7
  161 2 2
  162 2 2
  163 1 1
  165 3 3
  167 1 1
  168 3 3
  169 3 3
  170 13 13
  171 7 7
  172 19 19
  173 9 9
  174 15 15
  175 12 12
  176 5 5
  177 3 3
  179 2 2
  180 2 2
  181 1 1
  182 4 4
  183 2 2
  184 13 13
  185 10 10
  186 43 43
  187 13 13
  188 11 11
  189 13 13
  190 2 2
  191 1 1
  192 4 4
  193 5 5
  194 2 2
  195 2 2
  196 16 16
  197 4 4
  198 8 8
  199 5 5
  200 18 18
  201 13 13
  202 77 77
  203 32 32
  204 9 9
  205 3 3
  206 3 3
  207 3 3
  208 3 3
  211 1 1
  212 2 2
  213 2 2
  214 7 7
  215 6 6
  216 27 27
  217 23 23
  218 15 15
  219 8 8
  220 1 1
  226 2 2
  227 1 1
  228 2 2
  229 2 2
  230 14 14
  231 8 8
  232 8 8
  233 11 11
  234 4 4
  235 4 4
  237 1 1
  238 1 1
  242 2 2
  243 2 2
  244 12 12
  245 6 6
  246 4 4
  247 4 4
  248 2 2
  249 2 2
  256 1 1
  257 2 2
  258 9 9
  259 4 4
  260 37 37
  261 17 17
  262 6 6
  263 1 1
  264 1 1
  272 3 3
  273 4 4
  274 17 17
  275 10 10
  276 11 11
  278 3 3
  280 1 1
  286 3 3
  287 3 3
  288 62 62
  289 33 33
  290 999 999
  291 288 288
  292 107 107
  293 22 22
  294 4 4
  296 1 1
  297 1 1
  301 1 1
  302 1 1
  304 9 9
  305 2 2
  306 3 3
  307 1 1
  309 1 1
  317 1 1
  318 3 3
  319 2 2
  327 1 1
  330 1 1
  331 1 1
  333 1 1
  334 2 2
  335 1 1
  336 1 1
  341 1 1
  345 1 1
  348 2 2
  349 2 2
  350 1 1
  352 1 1
  353 1 1
  356 1 1
  360 1 1
  361 1 1
  362 1 1
  363 2 2
  364 24 24
  365 19 19
  366 10 10
  367 4 4
  376 2 2
  378 1 1
  379 1 1
  391 3 3
  392 33 33
  393 18 18
  394 8 8
  395 2 2
  404 1 1
  406 17 17
  407 173 173
  408 87 87
  409 39 39
  410 13 13
  411 3 3
  459 1 1
  473 1 1
//