MassBank Record: KO001208



 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001208
RECORD_TITLE: 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I022

CH$NAME: 3-Indoleacetonitrile CH$NAME: (Indole-3-yl)acetonitrile CH$NAME: Indole-3-acetonitrile CH$NAME: Indol-3-ylacetonitrile CH$COMPOUND_CLASS: N/A CH$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 SID:5857
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 155 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-056r-9300000000-7e44794a04e8de3d1daf PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 26.100 668317.5 999 59.100 316832.0 474 73.100 49505.0 74 78.800 148515.0 222 79.300 29703.0 44 96.700 29703.0 44 153.900 94059.5 141 154.800 178218.0 266 155.100 217822.0 326 //