MassBank Record: PB006044



 Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006044
RECORD_TITLE: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:10 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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-42b4258b99c8588269de PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 117.056 1511.512 150 118.059 130.130 12 128.049 40.040 3 129.052 10.010 0 130.064 10000.000 999 130.342 10.010 0 131.067 850.851 84 132.070 10.010 0 146.059 10.010 0 155.059 70.070 6 156.064 40.040 3 157.074 490.490 48 158.077 40.040 3 //