ACCESSION: MSBNK-Kazusa-KZ000216
RECORD_TITLE: Indole-3-carboxyaldehyde; GC-EI-TOF; MS; 1 TMS; BP:246
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01533_P000141

CH$NAME: Indole-3-carboxyaldehyde
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.05276
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
CH$LINK: CAS 487-89-8
CH$LINK: KEGG C08493
CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060069

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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2214.7
AC$CHROMATOGRAPHY: RETENTION_TIME 1005.96 sec

MS$FOCUSED_ION: BASE_PEAK 246
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00kk-2950000000-8901bc9a710fac996fbc
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 20 20
  84 96 96
  85 21 21
  86 34 34
  87 75 75
  88 190 190
  89 413 413
  90 62 62
  91 94 94
  92 24 24
  93 18 18
  94 8 8
  95 4 4
  96 2 2
  97 1 1
  98 7 7
  99 9 9
  100 19 19
  101 114 114
  102 64 64
  103 154 154
  104 55 55
  105 59 59
  106 11 11
  107 7 7
  108 3 3
  109 1 1
  110 1 1
  111 2 2
  112 3 3
  113 11 11
  114 219 219
  115 441 441
  116 198 198
  117 90 90
  118 26 26
  119 25 25
  120 9 9
  121 4 4
  122 1 1
  123 1 1
  126 2 2
  127 11 11
  128 86 86
  129 52 52
  130 215 215
  131 73 73
  132 51 51
  133 23 23
  134 16 16
  135 4 4
  136 1 1
  139 1 1
  140 6 6
  141 57 57
  142 221 221
  143 160 160
  144 89 89
  145 54 54
  146 86 86
  147 26 26
  148 9 9
  149 2 2
  150 1 1
  153 1 1
  154 8 8
  155 18 18
  156 58 58
  157 24 24
  158 60 60
  159 21 21
  160 36 36
  161 9 9
  162 9 9
  163 2 2
  164 1 1
  167 2 2
  168 6 6
  169 25 25
  170 42 42
  171 32 32
  172 47 47
  173 63 63
  174 52 52
  175 10 10
  176 6 6
  177 1 1
  181 8 8
  182 8 8
  183 7 7
  184 23 23
  185 21 21
  186 68 68
  187 22 22
  188 97 97
  189 88 88
  190 17 17
  191 3 3
  195 8 8
  196 2 2
  197 12 12
  198 5 5
  199 54 54
  200 16 16
  201 11 11
  202 5 5
  203 5 5
  204 128 128
  205 25 25
  206 7 7
  209 1 1
  211 2 2
  212 2 2
  213 24 24
  214 139 139
  215 503 503
  216 157 157
  217 36 36
  218 6 6
  219 8 8
  220 3 3
  221 1 1
  228 1 1
  229 1 1
  230 2 2
  231 5 5
  232 2 2
  233 1 1
  234 1 1
  235 1 1
  236 1 1
  237 1 1
  238 1 1
  244 1 1
  245 27 27
  246 999 999
  247 199 199
  248 52 52
  249 6 6
//