ACCESSION: MSBNK-Kazusa-KZ000215
RECORD_TITLE: 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP:129
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_01405_P000073

CH$NAME: Indole-3-acetonitrile
CH$NAME: 3-Indoleacetonitrile
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₈N₂
CH$EXACT_MASS: 156.06875
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
CH$IUPAC: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
CH$LINK: CAS 771-51-7
CH$LINK: KEGG C02938
CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5061118

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 2265.6
AC$CHROMATOGRAPHY: RETENTION_TIME 1019.61 sec

MS$FOCUSED_ION: BASE_PEAK 129
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-004i-1930000000-26ddd3b2caf5e0b3a5b6
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 4 4
  84 298 298
  85 31 31
  86 19 19
  87 17 17
  88 19 19
  89 34 34
  90 13 13
  91 21 21
  92 9 9
  93 10 10
  94 5 5
  95 2 2
  96 2 2
  97 1 1
  98 18 18
  99 19 19
  100 53 53
  101 205 205
  102 199 199
  103 78 78
  104 18 18
  105 25 25
  106 6 6
  107 3 3
  108 1 1
  111 1 1
  112 1 1
  113 8 8
  114 11 11
  115 42 42
  116 15 15
  117 27 27
  118 8 8
  119 10 10
  120 4 4
  121 1 1
  123 1 1
  125 1 1
  126 8 8
  127 70 70
  128 191 191
  129 999 999
  130 292 292
  131 38 38
  132 13 13
  133 5 5
  134 4 4
  135 1 1
  139 1 1
  140 9 9
  141 8 8
  142 19 19
  143 33 33
  144 26 26
  145 20 20
  146 14 14
  147 4 4
  148 1 1
  152 1 1
  153 10 10
  154 26 26
  155 151 151
  156 93 93
  157 20 20
  158 15 15
  159 6 6
  160 12 12
  161 3 3
  162 1 1
  166 1 1
  167 3 3
  168 7 7
  169 15 15
  170 54 54
  171 14 14
  172 41 41
  173 9 9
  174 4 4
  175 1 1
  180 1 1
  181 7 7
  182 7 7
  183 11 11
  184 15 15
  185 7 7
  186 35 35
  187 28 28
  188 34 34
  189 6 6
  190 1 1
  194 2 2
  195 4 4
  196 1 1
  197 3 3
  198 2 2
  199 5 5
  200 15 15
  201 5 5
  202 34 34
  203 9 9
  204 2 2
  210 1 1
  211 7 7
  212 3 3
  213 290 290
  214 56 56
  215 14 14
  216 1 1
  225 3 3
  226 1 1
  227 65 65
  228 502 502
  229 106 106
  230 27 27
  231 3 3
//