ACCESSION: MSBNK-RIKEN_ReSpect-PT100810
RECORD_TITLE: 2-(1H-indol-3-yl)acetonitrile, Indole-3-acetonitrile, 3-(Cyanomethyl)indole, 3-Indolylacetonitrile; LC-ESI-QTOF; MS2
DATE: 2008.07.24
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-(1H-indol-3-yl)acetonitrile
CH$NAME: Indole-3-acetonitrile
CH$NAME: 3-(Cyanomethyl)indole
CH$NAME: 3-Indolylacetonitrile
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C₁₀H₈N₂
CH$EXACT_MASS: 156.188
CH$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: CAS 771-51-7
CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 157.07654

PK$SPLASH: splash10-067i-1900000000-f2f0a3ed466e76d4ced9
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  74.9419 19.62 226
  90.0486 6.859 79
  99.5129 6.521 75
  115.9686 35.39 407
  117.0606 57.43 660
  130.0683 86.9 999
  131.0708 5.84 67
  155.0655 9.939 114
  156.0687 38.67 445
  157.078 22.27 256
//