ACCESSION: MSBNK-RIKEN-PR010109
RECORD_TITLE: 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3-Indolylacetonitrile
CH$NAME: Indole-3-acetonitrile
CH$NAME: 3-Indoleacetonitrile
CH$NAME: (Indole-3-yl)acetonitrile
CH$NAME: Indol-3-ylacetonitrile
CH$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: CHEBI 17566
CH$LINK: KEGG C02938
CH$LINK: NIKKAJI J1.733G
CH$LINK: PUBCHEM 5857
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1888.1
AC$CHROMATOGRAPHY: RETENTION_TIME 458.902 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H16N2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 228.10828
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00fr-9740000000-96b8f06c6fb07ce93a3c
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  60 3 3
  61 5 5
  62 14 14
  63 30 30
  64 10 10
  65 8 8
  66 6 6
  67 8 8
  68 1 1
  69 2 2
  70 23 23
  71 8 8
  72 20 20
  73 999 999
  74 105 105
  75 62 62
  76 44 44
  77 72 72
  78 17 17
  79 7 7
  80 2 2
  81 1 1
  82 2 2
  83 2 2
  84 147 147
  85 14 14
  86 8 8
  87 7 7
  88 8 8
  89 15 15
  90 5 5
  91 9 9
  92 4 4
  93 4 4
  94 2 2
  95 1 1
  96 1 1
  98 8 8
  99 7 7
  100 20 20
  101 74 74
  102 73 73
  103 31 31
  104 7 7
  105 10 10
  106 2 2
  107 1 1
  113 3 3
  114 4 4
  115 20 20
  116 7 7
  117 13 13
  118 3 3
  119 5 5
  120 2 2
  126 3 3
  127 27 27
  128 71 71
  129 579 579
  130 146 146
  131 20 20
  132 6 6
  133 2 2
  134 2 2
  140 3 3
  141 3 3
  142 8 8
  143 14 14
  144 12 12
  145 9 9
  146 6 6
  147 2 2
  153 3 3
  154 8 8
  155 49 49
  156 39 39
  157 8 8
  158 6 6
  159 3 3
  160 5 5
  161 1 1
  167 1 1
  168 3 3
  169 6 6
  170 23 23
  171 6 6
  172 19 19
  173 4 4
  174 2 2
  181 3 3
  182 3 3
  183 5 5
  184 7 7
  185 3 3
  186 17 17
  187 14 14
  188 17 17
  189 3 3
  190 1 1
  194 1 1
  195 2 2
  196 1 1
  197 2 2
  198 1 1
  199 3 3
  200 9 9
  201 3 3
  202 21 21
  203 6 6
  204 1 1
  211 4 4
  212 2 2
  213 196 196
  214 38 38
  215 10 10
  216 1 1
  225 2 2
  226 1 1
  227 45 45
  228 388 388
  229 79 79
  230 19 19
  231 2 2
//