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MassBank Record: MSBNK-RIKEN_ReSpect-PT100813

2-(1H-indol-3-yl)acetonitrile, Indole-3-acetonitrile, 3-(Cyanomethyl)indole, 3-Indolylacetonitrile; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT100813
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 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 156.06874

PK$SPLASH: splash10-014l-6900000000-8f82445aa403d7f60efb
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  74.9399 3.995 181
  77.039 2.908 131
  78.0451 2.361 107
  89.041 7.39 334
  90.0473 15.47 699
  102.0443 2.074 94
  103.0527 2.604 118
  117.0592 22.11 999
  128.048 2.049 93
  129.0557 3.643 165
  130.0682 5.404 244
  155.0666 2.911 132
  156.0687 4.977 225
//

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