ACCESSION: MSBNK-RIKEN_ReSpect-PT100900
RECORD_TITLE: 2,3-Benzpyrrole, Ketole, 1-Benzazole, 1H-indole, 1-Azaindene, Indole; 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$NAME: 2,3-Benzpyrrole
CH$NAME: Ketole
CH$NAME: 1-Benzazole
CH$NAME: 1H-indole
CH$NAME: 1-Azaindene
CH$NAME: Indole
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C₈H₇N
CH$EXACT_MASS: 117.151
CH$SMILES: C1=CC=C2C(=C1)C=CN2
CH$IUPAC: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
CH$LINK: CAS 120-72-9
CH$LINK: INCHIKEY SIKJAQJRHWYJAI-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 118.06565

PK$SPLASH: splash10-014i-0900000000-e6b11e225744a0d85f71
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
118.0657 9.258 999
118.0949 0.7862 85
//