MassBank Record: KO001207



 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001207
RECORD_TITLE: 3-Indoleacetonitrile; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 155 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-4900000000-69f7e3dfc4f01efba464 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 26.300 1009902.0 246 59.200 693070.0 169 66.900 9901.0 2 72.800 173267.5 42 79.000 89109.0 22 84.400 19802.0 5 95.100 29703.0 7 96.900 148515.0 36 109.100 39604.0 10 111.100 103960.5 25 112.800 19802.0 5 122.500 9901.0 2 155.000 4099014.0 999 //