ACCESSION: MSBNK-Osaka_Univ-OUF00277
RECORD_TITLE: Indole-3-Acetaldehyde; GC-EI-TOF; MS; n TMS; RT:742.565 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$NAME: Indole-3-Acetaldehyde
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₁NO₄S
CH$EXACT_MASS: 241.04088
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O
CH$IUPAC: InChI=1S/C10H11NO4S/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10-12H,5H2,(H,13,14,15)
CH$LINK: CAS 2000-57-9
CH$LINK: CHEMSPIDER 3587277
CH$LINK: PUBCHEM CID:4385488
CH$LINK: INCHIKEY AGASQWULIFZUOK-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1925.405
AC$CHROMATOGRAPHY: RETENTION_TIME 742.565 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0fb9-1980000000-1806388b5ea19d94238d
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 11 11
  87 41 41
  88 26 26
  89 304 304
  90 51 51
  91 55 55
  92 11 11
  93 35 35
  94 9 9
  96 4 4
  98 8 8
  99 17 17
  100 46 46
  101 196 196
  102 322 322
  103 146 146
  104 47 47
  105 53 53
  106 12 12
  107 2 2
  108 4 4
  111 1 1
  113 18 18
  114 16 16
  115 116 116
  116 44 44
  117 75 75
  118 20 20
  119 45 45
  120 13 13
  121 1 1
  122 3 3
  123 1 1
  125 2 2
  127 50 50
  128 231 231
  129 476 476
  130 405 405
  131 78 78
  132 33 33
  133 22 22
  134 17 17
  135 3 3
  136 3 3
  139 4 4
  140 9 9
  141 10 10
  142 40 40
  143 63 63
  144 68 68
  145 217 217
  146 66 66
  147 14 14
  148 8 8
  153 10 10
  154 24 24
  155 158 158
  156 181 181
  157 63 63
  158 25 25
  159 23 23
  160 59 59
  161 14 14
  162 4 4
  163 3 3
  164 4 4
  168 11 11
  169 42 42
  170 119 119
  171 34 34
  172 89 89
  173 18 18
  174 10 10
  175 4 4
  178 1 1
  179 1 1
  180 2 2
  181 1 1
  182 18 18
  183 10 10
  184 48 48
  185 46 46
  186 372 372
  187 134 134
  188 63 63
  189 7 7
  192 3 3
  193 1 1
  195 8 8
  196 4 4
  197 23 23
  198 29 29
  199 26 26
  200 195 195
  201 161 161
  202 999 999
  203 221 221
  204 62 62
  205 9 9
  211 10 10
  212 16 16
  213 189 189
  214 62 62
  215 33 33
  216 8 8
  218 37 37
  219 5 5
  220 1 1
  221 4 4
  223 3 3
  225 9 9
  226 1 1
  227 184 184
  228 560 560
  229 396 396
  230 127 127
  231 30 30
  232 17 17
  233 3 3
  240 1 1
  242 3 3
  244 3 3
  245 9 9
  246 2 2
  248 3 3
  259 8 8
  260 644 644
  261 163 163
  262 45 45
  263 9 9
  269 3 3
  271 1 1
  274 1 1
  298 1 1
  300 5 5
  308 1 1
  311 1 1
  312 5 5
  315 3 3
  318 8 8
  322 3 3
  325 3 3
  329 1 1
  341 1 1
  342 8 8
  347 2 2
  351 1 1
  352 3 3
  368 3 3
  385 2 2
  389 2 2
  396 1 1
  415 1 1
  418 1 1
  422 4 4
  425 3 3
  439 1 1
  442 1 1
  458 1 1
  459 2 2
  460 2 2
  465 6 6
  466 7 7
  476 2 2
  478 5 5
  483 2 2
  489 2 2
  493 3 3
  499 1 1
//