MassBank Record: MSBNK-RIKEN_ReSpect-PT100813
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
//