ACCESSION: MSBNK-Osaka_Univ-OUF00276
RECORD_TITLE: Indole-3-Acetaldehyde; GC-EI-TOF; MS; n TMS; RT:693.642 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$CHROMATOGRAPHY: RETENTION_INDEX 1806.263
AC$CHROMATOGRAPHY: RETENTION_TIME 693.642 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0790000000-8c13d81710b1bb8170a6
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  85 5 5
  86 5 5
  87 11 11
  88 11 11
  89 30 30
  90 10 10
  91 15 15
  92 6 6
  93 14 14
  94 7 7
  95 1 1
  98 3 3
  99 3 3
  100 5 5
  101 38 38
  102 109 109
  103 74 74
  104 19 19
  105 28 28
  106 7 7
  107 5 5
  108 1 1
  113 7 7
  114 7 7
  115 82 82
  116 22 22
  117 27 27
  118 6 6
  119 21 21
  120 6 6
  121 2 2
  127 7 7
  128 49 49
  129 116 116
  130 158 158
  131 32 32
  132 16 16
  133 7 7
  134 8 8
  135 1 1
  139 1 1
  140 7 7
  141 9 9
  142 31 31
  143 32 32
  144 20 20
  145 53 53
  146 20 20
  147 4 4
  148 2 2
  154 8 8
  155 4 4
  156 45 45
  157 13 13
  158 6 6
  159 12 12
  160 13 13
  161 3 3
  163 1 1
  168 1 1
  169 14 14
  170 39 39
  171 12 12
  172 28 28
  173 8 8
  174 7 7
  175 1 1
  182 5 5
  183 3 3
  184 13 13
  185 12 12
  186 42 42
  187 14 14
  188 13 13
  189 4 4
  198 3 3
  199 5 5
  200 55 55
  201 18 18
  202 999 999
  203 232 232
  204 58 58
  205 8 8
  206 1 1
  214 1 1
  215 11 11
  216 33 33
  217 8 8
  218 1 1
  228 1 1
  230 4 4
  231 205 205
  232 44 44
  233 12 12
  234 1 1
  236 1 1
  257 1 1
  302 2 2
  331 1 1
  354 1 1
  420 1 1
  428 1 1
  486 1 1
//