MassBank Record: PB006045



 Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006045
RECORD_TITLE: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2661
COMMENT: CONFIDENCE: confident structure

CH$NAME: Indole-3-acetonitrile CH$NAME: 2-(1H-indol-3-yl)acetonitrile 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: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:351795
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-dba18a56ff6cbe01fe5c PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 116.047 20.020 1 117.056 3993.994 398 118.059 310.310 30 128.048 150.150 14 129.053 20.020 1 129.966 10.010 0 130.063 10000.000 999 130.186 10.010 0 131.066 810.811 80 132.067 10.010 0 146.058 50.050 4 155.059 150.150 14 156.064 30.030 2 157.073 40.040 3 //