ACCESSION: MSBNK-IPB_Halle-PB006046
RECORD_TITLE: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00lr-0900000000-cc0c89a2abe2633a9003
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.047 100.100 9
  117.056 7367.367 735
  118.059 610.611 60
  128.048 510.510 50
  129.054 60.060 5
  130.063 10000.000 999
  130.148 10.010 0
  131.066 960.961 95
  132.071 20.020 1
  146.058 220.220 21
  147.063 10.010 0
  155.058 260.260 25
  156.064 40.040 3
//