ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:351795
CH$LINK: COMPTOX DTXSID5061118

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
//