MassBank Record: KZ000215



 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP:129 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000215
RECORD_TITLE: 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP:129
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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