MassBank Record: PR010109



 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$SMILES: N#CCc(c1)c(c2)c(ccc2)n1 CH$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$LINK: PUBCHEM 5857
AC$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 //