ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:351795
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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
//